(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one

C27H36O3 — CID 11429723

IUPAC(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1cc(/C=C/C(=O)C(C)(C)C)cc(/C=C/C(=O)C(C)(C)C)c1
InChIInChI=1S/C27H36O3/c1-25(2,3)22(28)13-10-19-16-20(11-14-23(29)26(4,5)6)18-21(17-19)12-15-24(30)27(7,8)9/h10-18H,1-9H3/b13-10+,14-11+,15-12+
InChIKeyWYBXXTRXZQAHDX-DZURWXOBSA-N
MW408.58 g/mol
LogP6.57
Rot. Bonds6

About (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one

(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one (PubChem CID 11429723) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
PubChem CID11429723
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1cc(/C=C/C(=O)C(C)(C)C)cc(/C=C/C(=O)C(C)(C)C)c1
InChIInChI=1S/C27H36O3/c1-25(2,3)22(28)13-10-19-16-20(11-14-23(29)26(4,5)6)18-21(17-19)12-15-24(30)27(7,8)9/h10-18H,1-9H3/b13-10+,14-11+,15-12+
InChIKeyWYBXXTRXZQAHDX-DZURWXOBSA-N
XLogP6.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one with MolForge

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride
CID 6446395
(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 170603413
(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 144669972
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one
CID 139727215
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
CID 157257701
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638
1-hydroxy-4,4-dimethylpent-1-en-3-one
CID 40507364
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one (CID 11429723) is (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/c1cc(/C=C/C(=O)C(C)(C)C)cc(/C=C/C(=O)C(C)(C)C)c1.
What is the InChIKey of (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one?
The InChIKey is WYBXXTRXZQAHDX-DZURWXOBSA-N. The full InChI is InChI=1S/C27H36O3/c1-25(2,3)22(28)13-10-19-16-20(11-14-23(29)26(4,5)6)18-21(17-19)12-15-24(30)27(7,8)9/h10-18H,1-9H3/b13-10+,14-11+,15-12+.
What are the key properties of (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one?
(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one has a molecular weight of 408.58 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 11429723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).