naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate

C27H40O2 — CID 123632756

IUPACnaphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate
SMILESCCC(C)(CC)CC(C)(C(=O)OCc1cccc2ccccc12)C(C)(CC)CC
InChIInChI=1S/C27H40O2/c1-8-25(5,9-2)20-27(7,26(6,10-3)11-4)24(28)29-19-22-17-14-16-21-15-12-13-18-23(21)22/h12-18H,8-11,19-20H2,1-7H3
InChIKeyJZRRFKLARLMZCZ-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.93
Rot. Bonds10

About naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate

naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate (PubChem CID 123632756) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate
PubChem CID123632756
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Namenaphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate
SMILESCCC(C)(CC)CC(C)(C(=O)OCc1cccc2ccccc12)C(C)(CC)CC
InChIInChI=1S/C27H40O2/c1-8-25(5,9-2)20-27(7,26(6,10-3)11-4)24(28)29-19-22-17-14-16-21-15-12-13-18-23(21)22/h12-18H,8-11,19-20H2,1-7H3
InChIKeyJZRRFKLARLMZCZ-UHFFFAOYSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalen-1-ylmethyl propanoate
CID 13262702
naphthalen-1-ylmethyl N-ethylcarbamate
CID 139990746
3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid
CID 19783487
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
3-amino-3-ethyl-1-naphthalen-1-ylpentan-2-one
CID 116592613
2,2-dimethyl-3-naphthalen-1-ylpropanamide
CID 90911277
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
naphthalen-1-ylmethyl 3-phenylprop-2-ynoate
CID 14782739
1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59974841
naphthalen-1-ylmethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711326

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate?
The IUPAC name of naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate (CID 123632756) is naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate?
The canonical SMILES for naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate is CCC(C)(CC)CC(C)(C(=O)OCc1cccc2ccccc12)C(C)(CC)CC.
What is the InChIKey of naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate?
The InChIKey is JZRRFKLARLMZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-8-25(5,9-2)20-27(7,26(6,10-3)11-4)24(28)29-19-22-17-14-16-21-15-12-13-18-23(21)22/h12-18H,8-11,19-20H2,1-7H3.
What are the key properties of naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate?
naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate has a molecular weight of 396.62 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate is sourced from PubChem (CID 123632756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).