henicos-1-en-3-ol

C21H42O — CID 135062558

IUPAChenicos-1-en-3-ol
SMILESC=CC(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h4,21-22H,2-3,5-20H2,1H3
InChIKeyFOKBFVRNMGNLJY-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.18
Rot. Bonds18

About henicos-1-en-3-ol

henicos-1-en-3-ol (PubChem CID 135062558) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is henicos-1-en-3-ol.

Molecular Properties

Compound Namehenicos-1-en-3-ol
PubChem CID135062558
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Namehenicos-1-en-3-ol
SMILESC=CC(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h4,21-22H,2-3,5-20H2,1H3
InChIKeyFOKBFVRNMGNLJY-UHFFFAOYSA-N
XLogP7.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of henicos-1-en-3-ol?
The IUPAC name of henicos-1-en-3-ol (CID 135062558) is henicos-1-en-3-ol.
What is the SMILES notation for henicos-1-en-3-ol?
The canonical SMILES for henicos-1-en-3-ol is C=CC(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of henicos-1-en-3-ol?
The InChIKey is FOKBFVRNMGNLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h4,21-22H,2-3,5-20H2,1H3.
What are the key properties of henicos-1-en-3-ol?
henicos-1-en-3-ol has a molecular weight of 310.57 g/mol, XLogP of 7.18, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-1-en-3-ol is sourced from PubChem (CID 135062558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).