2-methoxyhexadec-6-enoic acid

C17H32O3 — CID 656824

IUPAC2-methoxyhexadec-6-enoic acid
SMILESCCCCCCCCCC=CCCCC(OC)C(=O)O
InChIInChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)
InChIKeyKGJRSNOTKLROQM-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.95
Rot. Bonds14

About 2-methoxyhexadec-6-enoic acid

2-methoxyhexadec-6-enoic acid (PubChem CID 656824) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 2-methoxyhexadec-6-enoic acid.

Molecular Properties

Compound Name2-methoxyhexadec-6-enoic acid
PubChem CID656824
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name2-methoxyhexadec-6-enoic acid
SMILESCCCCCCCCCC=CCCCC(OC)C(=O)O
InChIInChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)
InChIKeyKGJRSNOTKLROQM-UHFFFAOYSA-N
XLogP4.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyhexadec-6-enoic acid?
The IUPAC name of 2-methoxyhexadec-6-enoic acid (CID 656824) is 2-methoxyhexadec-6-enoic acid.
What is the SMILES notation for 2-methoxyhexadec-6-enoic acid?
The canonical SMILES for 2-methoxyhexadec-6-enoic acid is CCCCCCCCCC=CCCCC(OC)C(=O)O.
What is the InChIKey of 2-methoxyhexadec-6-enoic acid?
The InChIKey is KGJRSNOTKLROQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19).
What are the key properties of 2-methoxyhexadec-6-enoic acid?
2-methoxyhexadec-6-enoic acid has a molecular weight of 284.44 g/mol, XLogP of 4.95, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyhexadec-6-enoic acid is sourced from PubChem (CID 656824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).