3-decyltridecyl octanoate

C31H62O2 — CID 177165156

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

About 3-decyltridecyl octanoate

3-decyltridecyl octanoate (PubChem CID 177165156) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is 3-decyltridecyl octanoate.

Molecular Properties

Compound Name3-decyltridecyl octanoate
PubChem CID177165156
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Name3-decyltridecyl octanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCOC(=O)CCCCCCC
InChIInChI=1S/C31H62O2/c1-4-7-10-13-15-17-20-22-25-30(26-23-21-18-16-14-11-8-5-2)28-29-33-31(32)27-24-19-12-9-6-3/h30H,4-29H2,1-3H3
InChIKeyHURZLXGDFSEXSN-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-pentyloctyl octadecanoate
CID 176884035
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-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
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-decyltridecyl octanoate?
The IUPAC name of 3-decyltridecyl octanoate (CID 177165156) is 3-decyltridecyl octanoate.
What is the SMILES notation for 3-decyltridecyl octanoate?
The canonical SMILES for 3-decyltridecyl octanoate is CCCCCCCCCCC(CCCCCCCCCC)CCOC(=O)CCCCCCC.
What is the InChIKey of 3-decyltridecyl octanoate?
The InChIKey is HURZLXGDFSEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-4-7-10-13-15-17-20-22-25-30(26-23-21-18-16-14-11-8-5-2)28-29-33-31(32)27-24-19-12-9-6-3/h30H,4-29H2,1-3H3.
What are the key properties of 3-decyltridecyl octanoate?
3-decyltridecyl octanoate 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-decyltridecyl octanoate is sourced from PubChem (CID 177165156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).