3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one

C29H38O2 — CID 12788294

IUPAC3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one
SMILESCCCCCCC(C)(C)c1ccc(C2CC(=O)C=C(C)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H38O2/c1-5-6-7-11-16-29(3,4)25-14-15-27(24-17-22(2)18-26(30)19-24)28(20-25)31-21-23-12-9-8-10-13-23/h8-10,12-15,18,20,24H,5-7,11,16-17,19,21H2,1-4H3
InChIKeyBUKCPAFWHCDSGV-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.91
Rot. Bonds10

About 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one

3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one (PubChem CID 12788294) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one
PubChem CID12788294
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one
SMILESCCCCCCC(C)(C)c1ccc(C2CC(=O)C=C(C)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H38O2/c1-5-6-7-11-16-29(3,4)25-14-15-27(24-17-22(2)18-26(30)19-24)28(20-25)31-21-23-12-9-8-10-13-23/h8-10,12-15,18,20,24H,5-7,11,16-17,19,21H2,1-4H3
InChIKeyBUKCPAFWHCDSGV-UHFFFAOYSA-N
XLogP7.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one
CID 19855395
cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile
CID 70359890
trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70528766
cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70360113
(1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
CID 54069720
(1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
CID 88605938
(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine
CID 54001672
(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol
CID 13105210
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806
3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one
CID 90375782
cis-(1R,3S)-3-(4-tert-butyl-2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 54057558
3-(4-tert-butyl-2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 12788212

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one (CID 12788294) is 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one is CCCCCCC(C)(C)c1ccc(C2CC(=O)C=C(C)C2)c(OCc2ccccc2)c1.
What is the InChIKey of 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one?
The InChIKey is BUKCPAFWHCDSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O2/c1-5-6-7-11-16-29(3,4)25-14-15-27(24-17-22(2)18-26(30)19-24)28(20-25)31-21-23-12-9-8-10-13-23/h8-10,12-15,18,20,24H,5-7,11,16-17,19,21H2,1-4H3.
What are the key properties of 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one?
3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one has a molecular weight of 418.62 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 12788294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).