octyl 3,3,4-trimethylpentanoate

C16H32O2 — CID 174270900

IUPACoctyl 3,3,4-trimethylpentanoate
SMILESCCCCCCCCOC(=O)CC(C)(C)C(C)C
InChIInChI=1S/C16H32O2/c1-6-7-8-9-10-11-12-18-15(17)13-16(4,5)14(2)3/h14H,6-13H2,1-5H3
InChIKeyAFWCIBSFTPTQMO-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.96
Rot. Bonds10

About octyl 3,3,4-trimethylpentanoate

octyl 3,3,4-trimethylpentanoate (PubChem CID 174270900) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is octyl 3,3,4-trimethylpentanoate.

Molecular Properties

Compound Nameoctyl 3,3,4-trimethylpentanoate
PubChem CID174270900
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nameoctyl 3,3,4-trimethylpentanoate
SMILESCCCCCCCCOC(=O)CC(C)(C)C(C)C
InChIInChI=1S/C16H32O2/c1-6-7-8-9-10-11-12-18-15(17)13-16(4,5)14(2)3/h14H,6-13H2,1-5H3
InChIKeyAFWCIBSFTPTQMO-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.96
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

pentyl 3-amino-3-methylbutanoate
CID 64701395
nonyl 3-methylbutanoate
CID 5463914
octadecyl 4,4-dimethylpentanoate
CID 174604601
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate
CID 3084706
dodecyl 3-hydroxybutanoate
CID 18955122
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
decyl 3-hydroxybutanoate;2-methylbutan-2-ol
CID 91428720
6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate
CID 3023049
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of octyl 3,3,4-trimethylpentanoate?
The IUPAC name of octyl 3,3,4-trimethylpentanoate (CID 174270900) is octyl 3,3,4-trimethylpentanoate.
What is the SMILES notation for octyl 3,3,4-trimethylpentanoate?
The canonical SMILES for octyl 3,3,4-trimethylpentanoate is CCCCCCCCOC(=O)CC(C)(C)C(C)C.
What is the InChIKey of octyl 3,3,4-trimethylpentanoate?
The InChIKey is AFWCIBSFTPTQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-6-7-8-9-10-11-12-18-15(17)13-16(4,5)14(2)3/h14H,6-13H2,1-5H3.
What are the key properties of octyl 3,3,4-trimethylpentanoate?
octyl 3,3,4-trimethylpentanoate has a molecular weight of 256.43 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3,3,4-trimethylpentanoate is sourced from PubChem (CID 174270900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).