3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one

C29H40O2 — CID 19855395

IUPAC3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one
SMILESCCCCCCC(C)(C)c1ccc(C2CCCCC(=O)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H40O2/c1-4-5-6-12-19-29(2,3)25-17-18-27(24-15-10-11-16-26(30)20-24)28(21-25)31-22-23-13-8-7-9-14-23/h7-9,13-14,17-18,21,24H,4-6,10-12,15-16,19-20,22H2,1-3H3
InChIKeyWDAFOIJWEXFWDF-UHFFFAOYSA-N
MW420.64 g/mol
LogP8.13
Rot. Bonds10

About 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one

3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one (PubChem CID 19855395) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one
PubChem CID19855395
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one
SMILESCCCCCCC(C)(C)c1ccc(C2CCCCC(=O)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H40O2/c1-4-5-6-12-19-29(2,3)25-17-18-27(24-15-10-11-16-26(30)20-24)28(21-25)31-22-23-13-8-7-9-14-23/h7-9,13-14,17-18,21,24H,4-6,10-12,15-16,19-20,22H2,1-3H3
InChIKeyWDAFOIJWEXFWDF-UHFFFAOYSA-N
XLogP8.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.13
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

trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70528766
3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one
CID 12788294
cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile
CID 70359890
cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70360113
3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one
CID 90375782
(1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
CID 54069720
(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol
CID 13105210
(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
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806
3-(4-tert-butyl-2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 12788212
cis-(1R,3S)-3-(4-tert-butyl-2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 54057558

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one?
The IUPAC name of 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one (CID 19855395) is 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one.
What is the SMILES notation for 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one?
The canonical SMILES for 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one is CCCCCCC(C)(C)c1ccc(C2CCCCC(=O)C2)c(OCc2ccccc2)c1.
What is the InChIKey of 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one?
The InChIKey is WDAFOIJWEXFWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-4-5-6-12-19-29(2,3)25-17-18-27(24-15-10-11-16-26(30)20-24)28(21-25)31-22-23-13-8-7-9-14-23/h7-9,13-14,17-18,21,24H,4-6,10-12,15-16,19-20,22H2,1-3H3.
What are the key properties of 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one?
3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one has a molecular weight of 420.64 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one is sourced from PubChem (CID 19855395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).