4-methyloctyl dodecanoate

C21H42O2 — CID 177339641

IUPAC4-methyloctyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C21H42O2/c1-4-6-8-9-10-11-12-13-14-18-21(22)23-19-15-17-20(3)16-7-5-2/h20H,4-19H2,1-3H3
InChIKeyLFJKNWXPNWZPGX-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.06
Rot. Bonds17

About 4-methyloctyl dodecanoate

4-methyloctyl dodecanoate (PubChem CID 177339641) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 4-methyloctyl dodecanoate.

Molecular Properties

Compound Name4-methyloctyl dodecanoate
PubChem CID177339641
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name4-methyloctyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C21H42O2/c1-4-6-8-9-10-11-12-13-14-18-21(22)23-19-15-17-20(3)16-7-5-2/h20H,4-19H2,1-3H3
InChIKeyLFJKNWXPNWZPGX-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.06
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

4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
3-methylheptyl octadecanoate
CID 174610316
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
bis(4-methyloctyl) butanedioate
CID 177339681
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
bis(3-methyltetradecyl) hexanedioate
CID 177339640
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271

Frequently Asked Questions

What is the IUPAC name of 4-methyloctyl dodecanoate?
The IUPAC name of 4-methyloctyl dodecanoate (CID 177339641) is 4-methyloctyl dodecanoate.
What is the SMILES notation for 4-methyloctyl dodecanoate?
The canonical SMILES for 4-methyloctyl dodecanoate is CCCCCCCCCCCC(=O)OCCCC(C)CCCC.
What is the InChIKey of 4-methyloctyl dodecanoate?
The InChIKey is LFJKNWXPNWZPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-6-8-9-10-11-12-13-14-18-21(22)23-19-15-17-20(3)16-7-5-2/h20H,4-19H2,1-3H3.
What are the key properties of 4-methyloctyl dodecanoate?
4-methyloctyl dodecanoate has a molecular weight of 326.57 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctyl dodecanoate is sourced from PubChem (CID 177339641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).