3-pentyloctyl octadecanoate

C31H62O2 — CID 176884035

IUPAC3-pentyloctyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C31H62O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-27-31(32)33-29-28-30(25-22-8-5-2)26-23-9-6-3/h30H,4-29H2,1-3H3
InChIKeyJNPSFIOVIBEVQF-UHFFFAOYSA-N
MW466.84 g/mol
LogP10.96
Rot. Bonds27

About 3-pentyloctyl octadecanoate

3-pentyloctyl octadecanoate (PubChem CID 176884035) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is 3-pentyloctyl octadecanoate.

Molecular Properties

Compound Name3-pentyloctyl octadecanoate
PubChem CID176884035
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Name3-pentyloctyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C31H62O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-27-31(32)33-29-28-30(25-22-8-5-2)26-23-9-6-3/h30H,4-29H2,1-3H3
InChIKeyJNPSFIOVIBEVQF-UHFFFAOYSA-N
XLogP10.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.96
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

3-decyltridecyl octanoate
CID 177165156
3-octyltridecyl hexanoate
CID 134363959
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-heptyldecyl 8-aminooctanoate
CID 169107618
bis(3-butylheptyl) hexanedioate
CID 170341681
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
CID 159081760
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
ethyl 6-pentylpentadecanoate
CID 86165388
bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate
CID 118403768

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl octadecanoate?
The IUPAC name of 3-pentyloctyl octadecanoate (CID 176884035) is 3-pentyloctyl octadecanoate.
What is the SMILES notation for 3-pentyloctyl octadecanoate?
The canonical SMILES for 3-pentyloctyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of 3-pentyloctyl octadecanoate?
The InChIKey is JNPSFIOVIBEVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-27-31(32)33-29-28-30(25-22-8-5-2)26-23-9-6-3/h30H,4-29H2,1-3H3.
What are the key properties of 3-pentyloctyl octadecanoate?
3-pentyloctyl octadecanoate has a molecular weight of 466.84 g/mol, XLogP of 10.96, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl octadecanoate is sourced from PubChem (CID 176884035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).