2-methoxycarbonylhexadec-9-enoic acid

C18H32O4 — CID 140652671

IUPAC2-methoxycarbonylhexadec-9-enoic acid
SMILESCCCCCCC=CCCCCCCC(C(=O)O)C(=O)OC
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(19)20)18(21)22-2/h8-9,16H,3-7,10-15H2,1-2H3,(H,19,20)
InChIKeyVALNAKNWVLGCAP-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.73
Rot. Bonds14

About 2-methoxycarbonylhexadec-9-enoic acid

2-methoxycarbonylhexadec-9-enoic acid (PubChem CID 140652671) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-methoxycarbonylhexadec-9-enoic acid.

Molecular Properties

Compound Name2-methoxycarbonylhexadec-9-enoic acid
PubChem CID140652671
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-methoxycarbonylhexadec-9-enoic acid
SMILESCCCCCCC=CCCCCCCC(C(=O)O)C(=O)OC
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(19)20)18(21)22-2/h8-9,16H,3-7,10-15H2,1-2H3,(H,19,20)
InChIKeyVALNAKNWVLGCAP-UHFFFAOYSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
(Z)-19-methoxycarbonyltritriacont-9-enoic acid
CID 87313417
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)
CID 173455078

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylhexadec-9-enoic acid?
The IUPAC name of 2-methoxycarbonylhexadec-9-enoic acid (CID 140652671) is 2-methoxycarbonylhexadec-9-enoic acid.
What is the SMILES notation for 2-methoxycarbonylhexadec-9-enoic acid?
The canonical SMILES for 2-methoxycarbonylhexadec-9-enoic acid is CCCCCCC=CCCCCCCC(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonylhexadec-9-enoic acid?
The InChIKey is VALNAKNWVLGCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(19)20)18(21)22-2/h8-9,16H,3-7,10-15H2,1-2H3,(H,19,20).
What are the key properties of 2-methoxycarbonylhexadec-9-enoic acid?
2-methoxycarbonylhexadec-9-enoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylhexadec-9-enoic acid is sourced from PubChem (CID 140652671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).