2-heptadecoxyoctadec-1-en-3-ol

C35H70O2 — CID 141006405

IUPAC2-heptadecoxyoctadec-1-en-3-ol
SMILESC=C(OCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H70O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37-34(3)35(36)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h35-36H,3-33H2,1-2H3
InChIKeyQEVWVZWAKHVSAE-UHFFFAOYSA-N
MW522.94 g/mol
LogP12.23
Rot. Bonds32

About 2-heptadecoxyoctadec-1-en-3-ol

2-heptadecoxyoctadec-1-en-3-ol (PubChem CID 141006405) has the molecular formula C35H70O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is 2-heptadecoxyoctadec-1-en-3-ol.

Molecular Properties

Compound Name2-heptadecoxyoctadec-1-en-3-ol
PubChem CID141006405
Molecular FormulaC35H70O2
Molecular Weight522.94 g/mol
Exact Mass522.54
IUPAC Name2-heptadecoxyoctadec-1-en-3-ol
SMILESC=C(OCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H70O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37-34(3)35(36)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h35-36H,3-33H2,1-2H3
InChIKeyQEVWVZWAKHVSAE-UHFFFAOYSA-N
XLogP12.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 512.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-heptadecoxyoctadec-1-en-3-ol?
The IUPAC name of 2-heptadecoxyoctadec-1-en-3-ol (CID 141006405) is 2-heptadecoxyoctadec-1-en-3-ol.
What is the SMILES notation for 2-heptadecoxyoctadec-1-en-3-ol?
The canonical SMILES for 2-heptadecoxyoctadec-1-en-3-ol is C=C(OCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-heptadecoxyoctadec-1-en-3-ol?
The InChIKey is QEVWVZWAKHVSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37-34(3)35(36)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h35-36H,3-33H2,1-2H3.
What are the key properties of 2-heptadecoxyoctadec-1-en-3-ol?
2-heptadecoxyoctadec-1-en-3-ol has a molecular weight of 522.94 g/mol, XLogP of 12.23, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecoxyoctadec-1-en-3-ol is sourced from PubChem (CID 141006405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).