3-octyltridecyl hexanoate

C27H54O2 — CID 134363959

IUPAC3-octyltridecyl hexanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCC
InChIInChI=1S/C27H54O2/c1-4-7-10-12-14-15-17-20-22-26(21-19-16-13-11-8-5-2)24-25-29-27(28)23-18-9-6-3/h26H,4-25H2,1-3H3
InChIKeyNTWMCHOOHPSGSV-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.40
Rot. Bonds23

About 3-octyltridecyl hexanoate

3-octyltridecyl hexanoate (PubChem CID 134363959) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 3-octyltridecyl hexanoate.

Molecular Properties

Compound Name3-octyltridecyl hexanoate
PubChem CID134363959
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name3-octyltridecyl hexanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCC
InChIInChI=1S/C27H54O2/c1-4-7-10-12-14-15-17-20-22-26(21-19-16-13-11-8-5-2)24-25-29-27(28)23-18-9-6-3/h26H,4-25H2,1-3H3
InChIKeyNTWMCHOOHPSGSV-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.40
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-pentyloctyl octadecanoate
CID 176884035
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-octyltridecyl hexanoate?
The IUPAC name of 3-octyltridecyl hexanoate (CID 134363959) is 3-octyltridecyl hexanoate.
What is the SMILES notation for 3-octyltridecyl hexanoate?
The canonical SMILES for 3-octyltridecyl hexanoate is CCCCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCC.
What is the InChIKey of 3-octyltridecyl hexanoate?
The InChIKey is NTWMCHOOHPSGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-4-7-10-12-14-15-17-20-22-26(21-19-16-13-11-8-5-2)24-25-29-27(28)23-18-9-6-3/h26H,4-25H2,1-3H3.
What are the key properties of 3-octyltridecyl hexanoate?
3-octyltridecyl hexanoate has a molecular weight of 410.73 g/mol, XLogP of 9.40, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyltridecyl hexanoate is sourced from PubChem (CID 134363959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).