hept-1-en-4-ol

C7H14O — CID 19040

IUPAChept-1-en-4-ol
SMILESC=CCC(O)CCC
InChIInChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,7-8H,1,4-6H2,2H3
InChIKeyAQTUHJABKZECGA-UHFFFAOYSA-N
MW114.19 g/mol
LogP1.72
Rot. Bonds4

About hept-1-en-4-ol

hept-1-en-4-ol (PubChem CID 19040) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is hept-1-en-4-ol.

Molecular Properties

Compound Namehept-1-en-4-ol
PubChem CID19040
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Namehept-1-en-4-ol
SMILESC=CCC(O)CCC
InChIInChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,7-8H,1,4-6H2,2H3
InChIKeyAQTUHJABKZECGA-UHFFFAOYSA-N
XLogP1.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-1-en-4-ol?
The IUPAC name of hept-1-en-4-ol (CID 19040) is hept-1-en-4-ol.
What is the SMILES notation for hept-1-en-4-ol?
The canonical SMILES for hept-1-en-4-ol is C=CCC(O)CCC.
What is the InChIKey of hept-1-en-4-ol?
The InChIKey is AQTUHJABKZECGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,7-8H,1,4-6H2,2H3.
What are the key properties of hept-1-en-4-ol?
hept-1-en-4-ol has a molecular weight of 114.19 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-4-ol is sourced from PubChem (CID 19040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).