5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol

C32H44O4 — CID 160707879

IUPAC5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol
SMILESOCCCC#Cc1cccc(C#CCCCO)c1.OCCCCCc1cccc(CCCCCO)c1
InChIInChI=1S/C16H26O2.C16H18O2/c2*17-12-5-1-3-8-15-10-7-11-16(14-15)9-4-2-6-13-18/h7,10-11,14,17-18H,1-6,8-9,12-13H2;7,10-11,14,17-18H,1-2,5-6,12-13H2
InChIKeyRRLUONXTMJAJRR-UHFFFAOYSA-N
MW492.70 g/mol
LogP5.03
Rot. Bonds14

About 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol

5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol (PubChem CID 160707879) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol.

Molecular Properties

Compound Name5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol
PubChem CID160707879
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Name5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol
SMILESOCCCC#Cc1cccc(C#CCCCO)c1.OCCCCCc1cccc(CCCCCO)c1
InChIInChI=1S/C16H26O2.C16H18O2/c2*17-12-5-1-3-8-15-10-7-11-16(14-15)9-4-2-6-13-18/h7,10-11,14,17-18H,1-6,8-9,12-13H2;7,10-11,14,17-18H,1-2,5-6,12-13H2
InChIKeyRRLUONXTMJAJRR-UHFFFAOYSA-N
XLogP5.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 55.03
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol?
The IUPAC name of 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol (CID 160707879) is 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol.
What is the SMILES notation for 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol?
The canonical SMILES for 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol is OCCCC#Cc1cccc(C#CCCCO)c1.OCCCCCc1cccc(CCCCCO)c1.
What is the InChIKey of 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol?
The InChIKey is RRLUONXTMJAJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C16H18O2/c2*17-12-5-1-3-8-15-10-7-11-16(14-15)9-4-2-6-13-18/h7,10-11,14,17-18H,1-6,8-9,12-13H2;7,10-11,14,17-18H,1-2,5-6,12-13H2.
What are the key properties of 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol?
5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol has a molecular weight of 492.70 g/mol, XLogP of 5.03, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol is sourced from PubChem (CID 160707879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).