decyl 2-methylundec-10-enoate

C22H42O2 — CID 21313296

IUPACdecyl 2-methylundec-10-enoate
SMILESC=CCCCCCCCC(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C22H42O2/c1-4-6-8-10-12-14-16-18-20-24-22(23)21(3)19-17-15-13-11-9-7-5-2/h5,21H,2,4,6-20H2,1,3H3
InChIKeyCPTOIIKZCMCGBO-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.22
Rot. Bonds18

About decyl 2-methylundec-10-enoate

decyl 2-methylundec-10-enoate (PubChem CID 21313296) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is decyl 2-methylundec-10-enoate.

Molecular Properties

Compound Namedecyl 2-methylundec-10-enoate
PubChem CID21313296
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namedecyl 2-methylundec-10-enoate
SMILESC=CCCCCCCCC(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C22H42O2/c1-4-6-8-10-12-14-16-18-20-24-22(23)21(3)19-17-15-13-11-9-7-5-2/h5,21H,2,4,6-20H2,1,3H3
InChIKeyCPTOIIKZCMCGBO-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze decyl 2-methylundec-10-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decyl 2-methylundec-10-enoate?
The IUPAC name of decyl 2-methylundec-10-enoate (CID 21313296) is decyl 2-methylundec-10-enoate.
What is the SMILES notation for decyl 2-methylundec-10-enoate?
The canonical SMILES for decyl 2-methylundec-10-enoate is C=CCCCCCCCC(C)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 2-methylundec-10-enoate?
The InChIKey is CPTOIIKZCMCGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-6-8-10-12-14-16-18-20-24-22(23)21(3)19-17-15-13-11-9-7-5-2/h5,21H,2,4,6-20H2,1,3H3.
What are the key properties of decyl 2-methylundec-10-enoate?
decyl 2-methylundec-10-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.22, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-methylundec-10-enoate is sourced from PubChem (CID 21313296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).