(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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Related Compounds

(2E,6E)-5-ethylocta-2,6-diene-4,4-diol
CID 141487122
(5Z)-4-propan-2-ylhepta-1,5-diene
CID 59039580
(5E)-3-methylhepta-1,5-diene-3,4-diol
CID 130121996
(1Z,4Z)-2-amino-3-prop-2-enylhexa-1,4-diene-1-thiol
CID 88578836
2-(2-methylbutan-2-yl)pent-4-enal
CID 87485643
(4R)-5,5,5-trifluoro-4-methylpent-1-ene
CID 89023731
(5E)-5,8-dimethyl-4-[(Z)-prop-1-enyl]nona-1,5,7-triene;ethane;methane
CID 143234765
3-ethylhept-6-ene-3,4-diol
CID 57004244
hepta-1,5-dien-4-yl 2-methylprop-2-enoate
CID 54100239
[(Z,2S)-2-prop-2-enylpent-3-enyl] carbonochloridate
CID 129083977
1-trimethylsilylbut-3-en-1-ol
CID 130152388
4-ethyl-5,5-dimethylhex-2-ene
CID 91256075

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).