1-heptadec-1-enoxyhexadecan-1-ol

C33H66O2 — CID 141010555

IUPAC1-heptadec-1-enoxyhexadecan-1-ol
SMILESCCCCCCCCCCCCCCCC=COC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35-33(34)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h30,32-34H,3-29,31H2,1-2H3
InChIKeyPTLGAOYSXVKKTH-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.80
Rot. Bonds30

About 1-heptadec-1-enoxyhexadecan-1-ol

1-heptadec-1-enoxyhexadecan-1-ol (PubChem CID 141010555) has the molecular formula C33H66O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is 1-heptadec-1-enoxyhexadecan-1-ol.

Molecular Properties

Compound Name1-heptadec-1-enoxyhexadecan-1-ol
PubChem CID141010555
Molecular FormulaC33H66O2
Molecular Weight494.89 g/mol
Exact Mass494.51
IUPAC Name1-heptadec-1-enoxyhexadecan-1-ol
SMILESCCCCCCCCCCCCCCCC=COC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35-33(34)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h30,32-34H,3-29,31H2,1-2H3
InChIKeyPTLGAOYSXVKKTH-UHFFFAOYSA-N
XLogP11.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-heptadec-1-enoxyhexadecan-1-ol?
The IUPAC name of 1-heptadec-1-enoxyhexadecan-1-ol (CID 141010555) is 1-heptadec-1-enoxyhexadecan-1-ol.
What is the SMILES notation for 1-heptadec-1-enoxyhexadecan-1-ol?
The canonical SMILES for 1-heptadec-1-enoxyhexadecan-1-ol is CCCCCCCCCCCCCCCC=COC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadec-1-enoxyhexadecan-1-ol?
The InChIKey is PTLGAOYSXVKKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35-33(34)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h30,32-34H,3-29,31H2,1-2H3.
What are the key properties of 1-heptadec-1-enoxyhexadecan-1-ol?
1-heptadec-1-enoxyhexadecan-1-ol has a molecular weight of 494.89 g/mol, XLogP of 11.80, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadec-1-enoxyhexadecan-1-ol is sourced from PubChem (CID 141010555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).