3-methoxycarbonyltridec-4-enoic acid

C15H26O4 — CID 166068846

IUPAC3-methoxycarbonyltridec-4-enoic acid
SMILESCCCCCCCCC=CC(CC(=O)O)C(=O)OC
InChIInChI=1S/C15H26O4/c1-3-4-5-6-7-8-9-10-11-13(12-14(16)17)15(18)19-2/h10-11,13H,3-9,12H2,1-2H3,(H,16,17)
InChIKeyQUHKQWNGLVBOTK-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.56
Rot. Bonds11

About 3-methoxycarbonyltridec-4-enoic acid

3-methoxycarbonyltridec-4-enoic acid (PubChem CID 166068846) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-methoxycarbonyltridec-4-enoic acid.

Molecular Properties

Compound Name3-methoxycarbonyltridec-4-enoic acid
PubChem CID166068846
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name3-methoxycarbonyltridec-4-enoic acid
SMILESCCCCCCCCC=CC(CC(=O)O)C(=O)OC
InChIInChI=1S/C15H26O4/c1-3-4-5-6-7-8-9-10-11-13(12-14(16)17)15(18)19-2/h10-11,13H,3-9,12H2,1-2H3,(H,16,17)
InChIKeyQUHKQWNGLVBOTK-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.56
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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Related Compounds

dimethyl 2-oct-1-enylbutanedioate
CID 57260825
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetradec-1-enylbutanedioic acid
CID 3018655
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyltridec-4-enoic acid?
The IUPAC name of 3-methoxycarbonyltridec-4-enoic acid (CID 166068846) is 3-methoxycarbonyltridec-4-enoic acid.
What is the SMILES notation for 3-methoxycarbonyltridec-4-enoic acid?
The canonical SMILES for 3-methoxycarbonyltridec-4-enoic acid is CCCCCCCCC=CC(CC(=O)O)C(=O)OC.
What is the InChIKey of 3-methoxycarbonyltridec-4-enoic acid?
The InChIKey is QUHKQWNGLVBOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-4-5-6-7-8-9-10-11-13(12-14(16)17)15(18)19-2/h10-11,13H,3-9,12H2,1-2H3,(H,16,17).
What are the key properties of 3-methoxycarbonyltridec-4-enoic acid?
3-methoxycarbonyltridec-4-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyltridec-4-enoic acid is sourced from PubChem (CID 166068846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).