9-methoxyhexadec-2-enoic acid

C17H32O3 — CID 163192644

IUPAC9-methoxyhexadec-2-enoic acid
SMILESCCCCCCCC(CCCCCC=CC(=O)O)OC
InChIInChI=1S/C17H32O3/c1-3-4-5-7-10-13-16(20-2)14-11-8-6-9-12-15-17(18)19/h12,15-16H,3-11,13-14H2,1-2H3,(H,18,19)
InChIKeyDXPLERKXLNINIS-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.95
Rot. Bonds14

About 9-methoxyhexadec-2-enoic acid

9-methoxyhexadec-2-enoic acid (PubChem CID 163192644) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 9-methoxyhexadec-2-enoic acid.

Molecular Properties

Compound Name9-methoxyhexadec-2-enoic acid
PubChem CID163192644
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name9-methoxyhexadec-2-enoic acid
SMILESCCCCCCCC(CCCCCC=CC(=O)O)OC
InChIInChI=1S/C17H32O3/c1-3-4-5-7-10-13-16(20-2)14-11-8-6-9-12-15-17(18)19/h12,15-16H,3-11,13-14H2,1-2H3,(H,18,19)
InChIKeyDXPLERKXLNINIS-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undec-2-enoic acid
CID 519180
10-methylheptadec-2-enoic acid
CID 176885853
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
14-hydroxyicos-2-enoic acid
CID 54225996
icosa-2,12-dienoic acid
CID 174301675
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
iron;(E)-oct-2-enoic acid
CID 89456364

Frequently Asked Questions

What is the IUPAC name of 9-methoxyhexadec-2-enoic acid?
The IUPAC name of 9-methoxyhexadec-2-enoic acid (CID 163192644) is 9-methoxyhexadec-2-enoic acid.
What is the SMILES notation for 9-methoxyhexadec-2-enoic acid?
The canonical SMILES for 9-methoxyhexadec-2-enoic acid is CCCCCCCC(CCCCCC=CC(=O)O)OC.
What is the InChIKey of 9-methoxyhexadec-2-enoic acid?
The InChIKey is DXPLERKXLNINIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-3-4-5-7-10-13-16(20-2)14-11-8-6-9-12-15-17(18)19/h12,15-16H,3-11,13-14H2,1-2H3,(H,18,19).
What are the key properties of 9-methoxyhexadec-2-enoic acid?
9-methoxyhexadec-2-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 9-methoxyhexadec-2-enoic acid is sourced from PubChem (CID 163192644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).