3-hexadecoxycarbonylhenicos-4-enoic acid

C38H72O4 — CID 57356208

IUPAC3-hexadecoxycarbonylhenicos-4-enoic acid
SMILESCCCCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36(35-37(39)40)38(41)42-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h31,33,36H,3-30,32,34-35H2,1-2H3,(H,39,40)
InChIKeySZGUHLDNJWXHQG-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.53
Rot. Bonds34

About 3-hexadecoxycarbonylhenicos-4-enoic acid

3-hexadecoxycarbonylhenicos-4-enoic acid (PubChem CID 57356208) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 3-hexadecoxycarbonylhenicos-4-enoic acid.

Molecular Properties

Compound Name3-hexadecoxycarbonylhenicos-4-enoic acid
PubChem CID57356208
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name3-hexadecoxycarbonylhenicos-4-enoic acid
SMILESCCCCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36(35-37(39)40)38(41)42-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h31,33,36H,3-30,32,34-35H2,1-2H3,(H,39,40)
InChIKeySZGUHLDNJWXHQG-UHFFFAOYSA-N
XLogP12.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.53
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-hexadecoxycarbonylhenicos-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-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
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-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxycarbonylhenicos-4-enoic acid?
The IUPAC name of 3-hexadecoxycarbonylhenicos-4-enoic acid (CID 57356208) is 3-hexadecoxycarbonylhenicos-4-enoic acid.
What is the SMILES notation for 3-hexadecoxycarbonylhenicos-4-enoic acid?
The canonical SMILES for 3-hexadecoxycarbonylhenicos-4-enoic acid is CCCCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecoxycarbonylhenicos-4-enoic acid?
The InChIKey is SZGUHLDNJWXHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36(35-37(39)40)38(41)42-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h31,33,36H,3-30,32,34-35H2,1-2H3,(H,39,40).
What are the key properties of 3-hexadecoxycarbonylhenicos-4-enoic acid?
3-hexadecoxycarbonylhenicos-4-enoic acid has a molecular weight of 592.99 g/mol, XLogP of 12.53, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxycarbonylhenicos-4-enoic acid is sourced from PubChem (CID 57356208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).