3-methylheptyl octadecanoate

C26H52O2 — CID 174610316

IUPAC3-methylheptyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(C)CCCC
InChIInChI=1S/C26H52O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(27)28-24-23-25(3)21-7-5-2/h25H,4-24H2,1-3H3
InChIKeyJQSPPOHKLCCXQV-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds22

About 3-methylheptyl octadecanoate

3-methylheptyl octadecanoate (PubChem CID 174610316) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 3-methylheptyl octadecanoate.

Molecular Properties

Compound Name3-methylheptyl octadecanoate
PubChem CID174610316
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name3-methylheptyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(C)CCCC
InChIInChI=1S/C26H52O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(27)28-24-23-25(3)21-7-5-2/h25H,4-24H2,1-3H3
InChIKeyJQSPPOHKLCCXQV-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.01
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

bis(3-methyltetradecyl) hexanedioate
CID 177339640
4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3-methylpentyl dodecanoate
CID 102295141
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
dioctyl 4-methyloctadecanedioate
CID 87117142

Frequently Asked Questions

What is the IUPAC name of 3-methylheptyl octadecanoate?
The IUPAC name of 3-methylheptyl octadecanoate (CID 174610316) is 3-methylheptyl octadecanoate.
What is the SMILES notation for 3-methylheptyl octadecanoate?
The canonical SMILES for 3-methylheptyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(C)CCCC.
What is the InChIKey of 3-methylheptyl octadecanoate?
The InChIKey is JQSPPOHKLCCXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(27)28-24-23-25(3)21-7-5-2/h25H,4-24H2,1-3H3.
What are the key properties of 3-methylheptyl octadecanoate?
3-methylheptyl octadecanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptyl octadecanoate is sourced from PubChem (CID 174610316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).