[5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate

C27H40O3 — CID 70374826

IUPAC[5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate
SMILESCCCCCCC(C)(C)c1ccc(C2CC(=O)CC3CCCCC32)c(OC(C)=O)c1
InChIInChI=1S/C27H40O3/c1-5-6-7-10-15-27(3,4)21-13-14-24(26(17-21)30-19(2)28)25-18-22(29)16-20-11-8-9-12-23(20)25/h13-14,17,20,23,25H,5-12,15-16,18H2,1-4H3
InChIKeyOUJVAATYDMWDAH-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.11
Rot. Bonds8

About [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate

[5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate (PubChem CID 70374826) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate
PubChem CID70374826
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name[5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate
SMILESCCCCCCC(C)(C)c1ccc(C2CC(=O)CC3CCCCC32)c(OC(C)=O)c1
InChIInChI=1S/C27H40O3/c1-5-6-7-10-15-27(3,4)21-13-14-24(26(17-21)30-19(2)28)25-18-22(29)16-20-11-8-9-12-23(20)25/h13-14,17,20,23,25H,5-12,15-16,18H2,1-4H3
InChIKeyOUJVAATYDMWDAH-UHFFFAOYSA-N
XLogP7.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate
CID 57134004
cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70360113
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
trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70528766
3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one
CID 19855395
[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate
CID 57434804
cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one
CID 12788299
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646
3-[2-methyl-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
CID 126594241
(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol
CID 57384417
cis-(3R,5S)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-5-propylcyclohexan-1-one
CID 12788301

Frequently Asked Questions

What is the IUPAC name of [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate?
The IUPAC name of [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) is [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate.
What is the SMILES notation for [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate?
The canonical SMILES for [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate is CCCCCCC(C)(C)c1ccc(C2CC(=O)CC3CCCCC32)c(OC(C)=O)c1.
What is the InChIKey of [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate?
The InChIKey is OUJVAATYDMWDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-5-6-7-10-15-27(3,4)21-13-14-24(26(17-21)30-19(2)28)25-18-22(29)16-20-11-8-9-12-23(20)25/h13-14,17,20,23,25H,5-12,15-16,18H2,1-4H3.
What are the key properties of [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate?
[5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate has a molecular weight of 412.61 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methyloctan-2-yl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)phenyl] acetate is sourced from PubChem (CID 70374826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).