2-(5-hydroxyhexyl)pent-2-enedioic acid

C11H18O5 — CID 162949881

IUPAC2-(5-hydroxyhexyl)pent-2-enedioic acid
SMILESCC(O)CCCCC(=CCC(=O)O)C(=O)O
InChIInChI=1S/C11H18O5/c1-8(12)4-2-3-5-9(11(15)16)6-7-10(13)14/h6,8,12H,2-5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBNAMTCVIFSTQOZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.41
Rot. Bonds8

About 2-(5-hydroxyhexyl)pent-2-enedioic acid

2-(5-hydroxyhexyl)pent-2-enedioic acid (PubChem CID 162949881) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(5-hydroxyhexyl)pent-2-enedioic acid.

Molecular Properties

Compound Name2-(5-hydroxyhexyl)pent-2-enedioic acid
PubChem CID162949881
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-(5-hydroxyhexyl)pent-2-enedioic acid
SMILESCC(O)CCCCC(=CCC(=O)O)C(=O)O
InChIInChI=1S/C11H18O5/c1-8(12)4-2-3-5-9(11(15)16)6-7-10(13)14/h6,8,12H,2-5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBNAMTCVIFSTQOZ-UHFFFAOYSA-N
XLogP1.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(5-hydroxyhexyl)pent-2-enedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxyhexyl)pent-2-enedioic acid?
The IUPAC name of 2-(5-hydroxyhexyl)pent-2-enedioic acid (CID 162949881) is 2-(5-hydroxyhexyl)pent-2-enedioic acid.
What is the SMILES notation for 2-(5-hydroxyhexyl)pent-2-enedioic acid?
The canonical SMILES for 2-(5-hydroxyhexyl)pent-2-enedioic acid is CC(O)CCCCC(=CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(5-hydroxyhexyl)pent-2-enedioic acid?
The InChIKey is BNAMTCVIFSTQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(12)4-2-3-5-9(11(15)16)6-7-10(13)14/h6,8,12H,2-5,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(5-hydroxyhexyl)pent-2-enedioic acid?
2-(5-hydroxyhexyl)pent-2-enedioic acid has a molecular weight of 230.26 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxyhexyl)pent-2-enedioic acid is sourced from PubChem (CID 162949881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).