4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)

C82H98O13 — CID 159879994

IUPAC4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)
SMILESCC.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccc(C=O)cc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc(C(C)=O)cc1.COc1ccc(C(C)=O)cc1.COc1ccc(C(O)=CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C20H22O3.C11H14O2.C11H14O.2C9H10O2.C2H6/c2*1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;2*1-7(10)8-3-5-9(11-2)6-4-8;1-2/h5-12H,13H2,1-4H3;5-13,22H,1-4H3;4-7H,1-3H3,(H,12,13);4-8H,1-3H3;2*3-6H,1-2H3;1-2H3
InChIKeyVKCUCZLYKUTZSF-UHFFFAOYSA-N
MW1291.67 g/mol
LogP19.52
Rot. Bonds15

About 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)

4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone) (PubChem CID 159879994) has the molecular formula C82H98O13 and a molecular weight of 1291.67 g/mol. Its IUPAC name is 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone).

Molecular Properties

Compound Name4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)
PubChem CID159879994
Molecular FormulaC82H98O13
Molecular Weight1291.67 g/mol
Exact Mass1290.70
IUPAC Name4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)
SMILESCC.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccc(C=O)cc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc(C(C)=O)cc1.COc1ccc(C(C)=O)cc1.COc1ccc(C(O)=CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C20H22O3.C11H14O2.C11H14O.2C9H10O2.C2H6/c2*1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;2*1-7(10)8-3-5-9(11-2)6-4-8;1-2/h5-12H,13H2,1-4H3;5-13,22H,1-4H3;4-7H,1-3H3,(H,12,13);4-8H,1-3H3;2*3-6H,1-2H3;1-2H3
InChIKeyVKCUCZLYKUTZSF-UHFFFAOYSA-N
XLogP19.52
TPSA196.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.67
LogP ≤ 519.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone) with MolForge

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Related Compounds

4-[4-Benzyloxy)benzoyl]benzoic acid
CID 11616925
1,2-Benzenedicarboxylic acid, 4,4'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-
CID 169998
4-[4-(Benzhydryloxy)benzoyl]benzoic acid
CID 11509747
4-{3-[3-Adamantan-1-yl-4-(2-methoxy-ethoxymethoxy)-phenyl]-3-oxo-propenyl}-benzoic acid
CID 9826896
4-[(E)-2-(3-Adamantan-1-yl-4-methoxy-phenyl)-propenyl]-benzoic acid
CID 10763649
Bis[2-(1,1-dimethylethyl)-6-[[3-(1,1-dimethylethyl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenyl] terephthalate
CID 171598
(Z)-3-(4-Methoxy-benzyl)-4-(4-methoxy-phenyl)-4-oxo-2-p-tolyl-but-2-enoic acid
CID 10549815
4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 44562044
(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 52945423
(2R,4aR,5S,8aR)-5-[(E)-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-(4-phenoxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 168287445
(5-Hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate
CID 66561795
Adapalene; benzoyl peroxide
CID 23653552

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)?
The IUPAC name of 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone) (CID 159879994) is 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone).
What is the SMILES notation for 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)?
The canonical SMILES for 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone) is CC.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccc(C=O)cc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc(C(C)=O)cc1.COc1ccc(C(C)=O)cc1.COc1ccc(C(O)=CC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)?
The InChIKey is VKCUCZLYKUTZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22O3.C11H14O2.C11H14O.2C9H10O2.C2H6/c2*1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;2*1-7(10)8-3-5-9(11-2)6-4-8;1-2/h5-12H,13H2,1-4H3;5-13,22H,1-4H3;4-7H,1-3H3,(H,12,13);4-8H,1-3H3;2*3-6H,1-2H3;1-2H3.
What are the key properties of 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)?
4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone) has a molecular weight of 1291.67 g/mol, XLogP of 19.52, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone) is sourced from PubChem (CID 159879994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).