(E)-3-methoxycarbonylpentadec-10-enoic acid

C17H30O4 — CID 6437902

IUPAC(E)-3-methoxycarbonylpentadec-10-enoic acid
SMILESCCCC/C=C/CCCCCCC(CC(=O)O)C(=O)OC
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(14-16(18)19)17(20)21-2/h6-7,15H,3-5,8-14H2,1-2H3,(H,18,19)/b7-6+
InChIKeyVSPIKCBVTKGIEO-VOTSOKGWSA-N
MW298.42 g/mol
LogP4.34
Rot. Bonds13

About (E)-3-methoxycarbonylpentadec-10-enoic acid

(E)-3-methoxycarbonylpentadec-10-enoic acid (PubChem CID 6437902) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (E)-3-methoxycarbonylpentadec-10-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxycarbonylpentadec-10-enoic acid
PubChem CID6437902
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(E)-3-methoxycarbonylpentadec-10-enoic acid
SMILESCCCC/C=C/CCCCCCC(CC(=O)O)C(=O)OC
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(14-16(18)19)17(20)21-2/h6-7,15H,3-5,8-14H2,1-2H3,(H,18,19)/b7-6+
InChIKeyVSPIKCBVTKGIEO-VOTSOKGWSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-methoxycarbonylpentadec-10-enoic acid?
The IUPAC name of (E)-3-methoxycarbonylpentadec-10-enoic acid (CID 6437902) is (E)-3-methoxycarbonylpentadec-10-enoic acid.
What is the SMILES notation for (E)-3-methoxycarbonylpentadec-10-enoic acid?
The canonical SMILES for (E)-3-methoxycarbonylpentadec-10-enoic acid is CCCC/C=C/CCCCCCC(CC(=O)O)C(=O)OC.
What is the InChIKey of (E)-3-methoxycarbonylpentadec-10-enoic acid?
The InChIKey is VSPIKCBVTKGIEO-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(14-16(18)19)17(20)21-2/h6-7,15H,3-5,8-14H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-methoxycarbonylpentadec-10-enoic acid?
(E)-3-methoxycarbonylpentadec-10-enoic acid has a molecular weight of 298.42 g/mol, XLogP of 4.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxycarbonylpentadec-10-enoic acid is sourced from PubChem (CID 6437902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).