3-hexadecoxycarbonylpentadec-4-enoic acid

C32H60O4 — CID 165047726

IUPAC3-hexadecoxycarbonylpentadec-4-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-36-32(35)30(29-31(33)34)27-25-23-21-19-14-12-10-8-6-4-2/h25,27,30H,3-24,26,28-29H2,1-2H3,(H,33,34)
InChIKeyPEBCBKSXLYEPRM-UHFFFAOYSA-N
MW508.83 g/mol
LogP10.19
Rot. Bonds28

About 3-hexadecoxycarbonylpentadec-4-enoic acid

3-hexadecoxycarbonylpentadec-4-enoic acid (PubChem CID 165047726) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is 3-hexadecoxycarbonylpentadec-4-enoic acid.

Molecular Properties

Compound Name3-hexadecoxycarbonylpentadec-4-enoic acid
PubChem CID165047726
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name3-hexadecoxycarbonylpentadec-4-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-36-32(35)30(29-31(33)34)27-25-23-21-19-14-12-10-8-6-4-2/h25,27,30H,3-24,26,28-29H2,1-2H3,(H,33,34)
InChIKeyPEBCBKSXLYEPRM-UHFFFAOYSA-N
XLogP10.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.19
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'}

Analyze 3-hexadecoxycarbonylpentadec-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
3-tetradecoxycarbonylpentadec-4-enoate
CID 71328748
3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid
CID 53436741
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
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)-dodec-1-enyl]butanedioic acid
CID 173459339

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxycarbonylpentadec-4-enoic acid?
The IUPAC name of 3-hexadecoxycarbonylpentadec-4-enoic acid (CID 165047726) is 3-hexadecoxycarbonylpentadec-4-enoic acid.
What is the SMILES notation for 3-hexadecoxycarbonylpentadec-4-enoic acid?
The canonical SMILES for 3-hexadecoxycarbonylpentadec-4-enoic acid is CCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecoxycarbonylpentadec-4-enoic acid?
The InChIKey is PEBCBKSXLYEPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-36-32(35)30(29-31(33)34)27-25-23-21-19-14-12-10-8-6-4-2/h25,27,30H,3-24,26,28-29H2,1-2H3,(H,33,34).
What are the key properties of 3-hexadecoxycarbonylpentadec-4-enoic acid?
3-hexadecoxycarbonylpentadec-4-enoic acid has a molecular weight of 508.83 g/mol, XLogP of 10.19, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxycarbonylpentadec-4-enoic acid is sourced from PubChem (CID 165047726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).