3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde

C28H30O2 — CID 144513635

IUPAC3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde
SMILESCC1=CC=C(C(=O)Cc2cc(C=O)ccc2C2CCC(c3ccccc3C)CC2)C1
InChIInChI=1S/C28H30O2/c1-19-7-9-24(15-19)28(30)17-25-16-21(18-29)8-14-27(25)23-12-10-22(11-13-23)26-6-4-3-5-20(26)2/h3-9,14,16,18,22-23H,10-13,15,17H2,1-2H3
InChIKeyHUXYBICGLQUZSW-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.64
Rot. Bonds6

About 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde

3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde (PubChem CID 144513635) has the molecular formula C28H30O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde
PubChem CID144513635
Molecular FormulaC28H30O2
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Name3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde
SMILESCC1=CC=C(C(=O)Cc2cc(C=O)ccc2C2CCC(c3ccccc3C)CC2)C1
InChIInChI=1S/C28H30O2/c1-19-7-9-24(15-19)28(30)17-25-16-21(18-29)8-14-27(25)23-12-10-22(11-13-23)26-6-4-3-5-20(26)2/h3-9,14,16,18,22-23H,10-13,15,17H2,1-2H3
InChIKeyHUXYBICGLQUZSW-UHFFFAOYSA-N
XLogP6.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methyl-4-[4-(2-methylphenyl)cyclohexyl]phenyl]-3-(2-propylphenyl)propan-1-one
CID 123234796
1-methyl-2-(4-prop-2-enylcyclohexyl)benzene
CID 173416381
1-cyclopropyl-2,3-dimethylbenzene;ethane;formic acid
CID 144560479
1-amino-4-(2-methylphenyl)cyclohexane-1-carboxylic acid
CID 82290126
1-[4-(bromomethyl)cyclohexyl]-2-methylbenzene
CID 126696164
3-[2-(3-ethyl-4-methylphenyl)ethenyl]benzaldehyde
CID 123355717
3-(2-methylphenyl)cyclopentane-1-carboxylic acid
CID 82282775
(3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one
CID 90076481
ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
CID 79977029
2-cyclobutyl-1-(2-methylphenyl)ethanone
CID 65460155
1-[(2-cyclopropylphenyl)methylamino]-2-methylpropan-2-ol
CID 79888885
2-chloro-1-[3-(2-methylphenyl)azetidin-1-yl]ethanone
CID 166431801

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde?
The IUPAC name of 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde (CID 144513635) is 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde.
What is the SMILES notation for 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde?
The canonical SMILES for 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde is CC1=CC=C(C(=O)Cc2cc(C=O)ccc2C2CCC(c3ccccc3C)CC2)C1.
What is the InChIKey of 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde?
The InChIKey is HUXYBICGLQUZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2/c1-19-7-9-24(15-19)28(30)17-25-16-21(18-29)8-14-27(25)23-12-10-22(11-13-23)26-6-4-3-5-20(26)2/h3-9,14,16,18,22-23H,10-13,15,17H2,1-2H3.
What are the key properties of 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde?
3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde has a molecular weight of 398.55 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylcyclopenta-1,3-dien-1-yl)-2-oxoethyl]-4-[4-(2-methylphenyl)cyclohexyl]benzaldehyde is sourced from PubChem (CID 144513635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).