(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one

C19H24O — CID 18339304

IUPAC(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
SMILESCC1(C)C=CC(/C=C/C(=O)C2=CCC(C)(C)C=C2)=CC1
InChIInChI=1S/C19H24O/c1-18(2)11-7-15(8-12-18)5-6-17(20)16-9-13-19(3,4)14-10-16/h5-11,13H,12,14H2,1-4H3/b6-5+
InChIKeyGZAGOAFWWJQYOY-AATRIKPKSA-N
MW268.40 g/mol
LogP4.94
Rot. Bonds3

About (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one

(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one (PubChem CID 18339304) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
PubChem CID18339304
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
SMILESCC1(C)C=CC(/C=C/C(=O)C2=CCC(C)(C)C=C2)=CC1
InChIInChI=1S/C19H24O/c1-18(2)11-7-15(8-12-18)5-6-17(20)16-9-13-19(3,4)14-10-16/h5-11,13H,12,14H2,1-4H3/b6-5+
InChIKeyGZAGOAFWWJQYOY-AATRIKPKSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174431067
3-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 142791124
4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one
CID 70260588
3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one
CID 174580102
N-cyclohexyl-4,4-dimethylcyclohexa-1,5-diene-1-carboxamide
CID 70944232
1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 67778956
2-bromo-5,5-dimethylcyclohexa-1,3-diene
CID 101127342
4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
CID 147294365
2-amino-N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)propanamide
CID 170232396
2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone
CID 139924242
N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
CID 52941926
3-[4,4-bis(oxan-2-yloxy)cyclohexa-1,5-dien-1-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 67788779

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one (CID 18339304) is (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one is CC1(C)C=CC(/C=C/C(=O)C2=CCC(C)(C)C=C2)=CC1.
What is the InChIKey of (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one?
The InChIKey is GZAGOAFWWJQYOY-AATRIKPKSA-N. The full InChI is InChI=1S/C19H24O/c1-18(2)11-7-15(8-12-18)5-6-17(20)16-9-13-19(3,4)14-10-16/h5-11,13H,12,14H2,1-4H3/b6-5+.
What are the key properties of (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one?
(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one has a molecular weight of 268.40 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 18339304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).