4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid

C23H42O5 — CID 88526434

IUPAC4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid
SMILESCCCCCCCCCCCCC#CC(OCCCC(=O)O)C(O)CCCO
InChIInChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22(21(25)16-14-19-24)28-20-15-18-23(26)27/h21-22,24-25H,2-12,14-16,18-20H2,1H3,(H,26,27)
InChIKeyDBPYHHICRZIAPL-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.68
Rot. Bonds19

About 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid

4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid (PubChem CID 88526434) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid.

Molecular Properties

Compound Name4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid
PubChem CID88526434
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid
SMILESCCCCCCCCCCCCC#CC(OCCCC(=O)O)C(O)CCCO
InChIInChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22(21(25)16-14-19-24)28-20-15-18-23(26)27/h21-22,24-25H,2-12,14-16,18-20H2,1H3,(H,26,27)
InChIKeyDBPYHHICRZIAPL-UHFFFAOYSA-N
XLogP4.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid
CID 15003142
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
5,6-dihydroxyoctadecanoic acid
CID 5282926
7-hydroxydodec-5-ynoic acid
CID 169494808
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
dotriacont-13-ynoic acid
CID 16654690
tridec-9-ynoic acid
CID 5312723
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
hexadec-5-ynoic acid
CID 15958429
4-(1-ethoxypentadec-2-ynoxy)butan-1-ol
CID 15003163
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid?
The IUPAC name of 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid (CID 88526434) is 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid.
What is the SMILES notation for 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid?
The canonical SMILES for 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid is CCCCCCCCCCCCC#CC(OCCCC(=O)O)C(O)CCCO.
What is the InChIKey of 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid?
The InChIKey is DBPYHHICRZIAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22(21(25)16-14-19-24)28-20-15-18-23(26)27/h21-22,24-25H,2-12,14-16,18-20H2,1H3,(H,26,27).
What are the key properties of 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid?
4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid has a molecular weight of 398.58 g/mol, XLogP of 4.68, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dihydroxynonadec-6-yn-5-yloxy)butanoic acid is sourced from PubChem (CID 88526434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).