trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one

C29H40O2 — CID 70528766

IUPACtrans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2CC(=O)CC[C@H]2C)c(OCc2ccccc2)c1
InChIInChI=1S/C29H40O2/c1-5-6-7-11-18-29(3,4)24-15-17-26(27-20-25(30)16-14-22(27)2)28(19-24)31-21-23-12-9-8-10-13-23/h8-10,12-13,15,17,19,22,27H,5-7,11,14,16,18,20-21H2,1-4H3/t22-,27-/m1/s1
InChIKeyNZARYSKWUGCTRS-AJTFRIOCSA-N
MW420.64 g/mol
LogP7.99
Rot. Bonds10

About trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one

trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one (PubChem CID 70528766) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
PubChem CID70528766
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Nametrans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2CC(=O)CC[C@H]2C)c(OCc2ccccc2)c1
InChIInChI=1S/C29H40O2/c1-5-6-7-11-18-29(3,4)24-15-17-26(27-20-25(30)16-14-22(27)2)28(19-24)31-21-23-12-9-8-10-13-23/h8-10,12-13,15,17,19,22,27H,5-7,11,14,16,18,20-21H2,1-4H3/t22-,27-/m1/s1
InChIKeyNZARYSKWUGCTRS-AJTFRIOCSA-N
XLogP7.99
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 ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70360113
3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one
CID 19855395
(1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
CID 54069720
cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 54371530
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 12788192
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
(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
[5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate
CID 70374826

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one?
The IUPAC name of trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one (CID 70528766) is trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one?
The canonical SMILES for trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one is CCCCCCC(C)(C)c1ccc([C@@H]2CC(=O)CC[C@H]2C)c(OCc2ccccc2)c1.
What is the InChIKey of trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one?
The InChIKey is NZARYSKWUGCTRS-AJTFRIOCSA-N. The full InChI is InChI=1S/C29H40O2/c1-5-6-7-11-18-29(3,4)24-15-17-26(27-20-25(30)16-14-22(27)2)28(19-24)31-21-23-12-9-8-10-13-23/h8-10,12-13,15,17,19,22,27H,5-7,11,14,16,18,20-21H2,1-4H3/t22-,27-/m1/s1.
What are the key properties of trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one?
trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one has a molecular weight of 420.64 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one is sourced from PubChem (CID 70528766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).