hexane-1,6-diol;undec-10-enoic acid

C17H34O4 — CID 87494369

IUPAChexane-1,6-diol;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.OCCCCCCO
InChIInChI=1S/C11H20O2.C6H14O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-5-3-1-2-4-6-8/h2H,1,3-10H2,(H,12,13);7-8H,1-6H2
InChIKeyPSAFNGQDTFYURT-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.91
Rot. Bonds14

About hexane-1,6-diol;undec-10-enoic acid

hexane-1,6-diol;undec-10-enoic acid (PubChem CID 87494369) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is hexane-1,6-diol;undec-10-enoic acid.

Molecular Properties

Compound Namehexane-1,6-diol;undec-10-enoic acid
PubChem CID87494369
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Namehexane-1,6-diol;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.OCCCCCCO
InChIInChI=1S/C11H20O2.C6H14O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-5-3-1-2-4-6-8/h2H,1,3-10H2,(H,12,13);7-8H,1-6H2
InChIKeyPSAFNGQDTFYURT-UHFFFAOYSA-N
XLogP3.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.91
H-Bond Donors ≤ 53
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

tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
15-hydroxypentadec-10-enoic acid
CID 165358734
bis(propane-1,2,3-triol);undec-10-enoic acid
CID 175703798
10-hydroxydecanoic acid
CID 138734563
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
38-hydroxyoctatriacontanoic acid
CID 18981443
hexane-1,6-diol;tetradecanedioic acid
CID 158984327

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;undec-10-enoic acid?
The IUPAC name of hexane-1,6-diol;undec-10-enoic acid (CID 87494369) is hexane-1,6-diol;undec-10-enoic acid.
What is the SMILES notation for hexane-1,6-diol;undec-10-enoic acid?
The canonical SMILES for hexane-1,6-diol;undec-10-enoic acid is C=CCCCCCCCCC(=O)O.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;undec-10-enoic acid?
The InChIKey is PSAFNGQDTFYURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C6H14O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-5-3-1-2-4-6-8/h2H,1,3-10H2,(H,12,13);7-8H,1-6H2.
What are the key properties of hexane-1,6-diol;undec-10-enoic acid?
hexane-1,6-diol;undec-10-enoic acid has a molecular weight of 302.46 g/mol, XLogP of 3.91, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;undec-10-enoic acid is sourced from PubChem (CID 87494369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).