hepta-1,3-diene-3,4-diol

C7H12O2 — CID 140987988

IUPAChepta-1,3-diene-3,4-diol
SMILESC=CC(O)=C(O)CCC
InChIInChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h4,8-9H,2-3,5H2,1H3
InChIKeyVRXMQYIYLDUOSN-UHFFFAOYSA-N
MW128.17 g/mol
LogP2.30
Rot. Bonds3

About hepta-1,3-diene-3,4-diol

hepta-1,3-diene-3,4-diol (PubChem CID 140987988) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is hepta-1,3-diene-3,4-diol.

Molecular Properties

Compound Namehepta-1,3-diene-3,4-diol
PubChem CID140987988
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namehepta-1,3-diene-3,4-diol
SMILESC=CC(O)=C(O)CCC
InChIInChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h4,8-9H,2-3,5H2,1H3
InChIKeyVRXMQYIYLDUOSN-UHFFFAOYSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze hepta-1,3-diene-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(3E,5Z)-4-propylhepta-1,3,5-trien-3-ol
CID 143682761
(3Z)-hepta-1,3-dien-4-ol
CID 23128228
(E)-3-hydroxy-2-prop-2-enoxyhex-2-enoic acid
CID 87763279
(3E)-3-ethylhexa-1,3,5-triene-2,4-diol
CID 143774881
(Z)-2-ethenylpent-1-en-1-amine
CID 177188955
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
2-(1-hydroxybutylidene)propanedinitrile
CID 21426774
(E)-3-ethenylsulfanylhex-2-en-2-ol
CID 143844494
(3Z)-hepta-1,3-dien-3-ol
CID 102117961
N-methylethanamine;prop-2-enoic acid
CID 87363958
methane;2-methylpent-1-ene;bis(prop-1-ene)
CID 159090973
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512

Frequently Asked Questions

What is the IUPAC name of hepta-1,3-diene-3,4-diol?
The IUPAC name of hepta-1,3-diene-3,4-diol (CID 140987988) is hepta-1,3-diene-3,4-diol.
What is the SMILES notation for hepta-1,3-diene-3,4-diol?
The canonical SMILES for hepta-1,3-diene-3,4-diol is C=CC(O)=C(O)CCC.
What is the InChIKey of hepta-1,3-diene-3,4-diol?
The InChIKey is VRXMQYIYLDUOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h4,8-9H,2-3,5H2,1H3.
What are the key properties of hepta-1,3-diene-3,4-diol?
hepta-1,3-diene-3,4-diol has a molecular weight of 128.17 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3-diene-3,4-diol is sourced from PubChem (CID 140987988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).