(5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol

C12H18O — CID 121008731

IUPAC(5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol
SMILESC=CCC(/C=C/C)C(O)(C=C)C=C
InChIInChI=1S/C12H18O/c1-5-9-11(10-6-2)12(13,7-3)8-4/h5-8,10-11,13H,1,3-4,9H2,2H3/b10-6+
InChIKeySNVIJVIQEMULLO-UXBLZVDNSA-N
MW178.27 g/mol
LogP2.86
Rot. Bonds6

About (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol

(5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol (PubChem CID 121008731) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol.

Molecular Properties

Compound Name(5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol
PubChem CID121008731
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol
SMILESC=CCC(/C=C/C)C(O)(C=C)C=C
InChIInChI=1S/C12H18O/c1-5-9-11(10-6-2)12(13,7-3)8-4/h5-8,10-11,13H,1,3-4,9H2,2H3/b10-6+
InChIKeySNVIJVIQEMULLO-UXBLZVDNSA-N
XLogP2.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.86
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 (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol?
The IUPAC name of (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol (CID 121008731) is (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol.
What is the SMILES notation for (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol?
The canonical SMILES for (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol is C=CCC(/C=C/C)C(O)(C=C)C=C.
What is the InChIKey of (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol?
The InChIKey is SNVIJVIQEMULLO-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H18O/c1-5-9-11(10-6-2)12(13,7-3)8-4/h5-8,10-11,13H,1,3-4,9H2,2H3/b10-6+.
What are the key properties of (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol?
(5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol has a molecular weight of 178.27 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethenyl-4-prop-2-enylhepta-1,5-dien-3-ol is sourced from PubChem (CID 121008731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).