(3S,4R,5E)-hepta-1,5-diene-3,4-diol

C7H12O2 — CID 131234166

IUPAC(3S,4R,5E)-hepta-1,5-diene-3,4-diol
SMILESC=C[C@H](O)[C@H](O)/C=C/C
InChIInChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-9H,2H2,1H3/b5-3+/t6-,7+/m0/s1
InChIKeyADXMFHMYYFZEGM-FXWAVASWSA-N
MW128.17 g/mol
LogP0.47
Rot. Bonds3

About (3S,4R,5E)-hepta-1,5-diene-3,4-diol

(3S,4R,5E)-hepta-1,5-diene-3,4-diol (PubChem CID 131234166) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3S,4R,5E)-hepta-1,5-diene-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5E)-hepta-1,5-diene-3,4-diol
PubChem CID131234166
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3S,4R,5E)-hepta-1,5-diene-3,4-diol
SMILESC=C[C@H](O)[C@H](O)/C=C/C
InChIInChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-9H,2H2,1H3/b5-3+/t6-,7+/m0/s1
InChIKeyADXMFHMYYFZEGM-FXWAVASWSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R,5E)-hepta-1,5-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

(4S)-hexa-1,5-diene-3,4-diol
CID 15562511
(5E)-3-propan-2-ylsulfanylhepta-1,5-dien-4-ol
CID 13263785
(E)-2-prop-2-enoxyhex-4-en-3-ol
CID 89174022
deca-1,5-diene-3,4-diol
CID 130238346
(Z,3S,4S)-hept-5-ene-3,4-diol
CID 134854667
(3S,4E)-3-methylhexa-1,4-diene
CID 173019569
azane;4-methylpent-1-en-3-ol
CID 175575018
4-ethenylhexa-1,5-dien-3-ol
CID 15402805
(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125227
(Z)-but-2-ene;but-3-en-2-ol;ethane;ethene;prop-1-ene
CID 143333255
hexa-1,4-dien-3-yl-hydroxy-sulfanylidene-λ4-sulfane
CID 154327842
(5E)-3-methylhepta-1,5-diene-3,4-diol
CID 130121996

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5E)-hepta-1,5-diene-3,4-diol?
The IUPAC name of (3S,4R,5E)-hepta-1,5-diene-3,4-diol (CID 131234166) is (3S,4R,5E)-hepta-1,5-diene-3,4-diol.
What is the SMILES notation for (3S,4R,5E)-hepta-1,5-diene-3,4-diol?
The canonical SMILES for (3S,4R,5E)-hepta-1,5-diene-3,4-diol is C=C[C@H](O)[C@H](O)/C=C/C.
What is the InChIKey of (3S,4R,5E)-hepta-1,5-diene-3,4-diol?
The InChIKey is ADXMFHMYYFZEGM-FXWAVASWSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-9H,2H2,1H3/b5-3+/t6-,7+/m0/s1.
What are the key properties of (3S,4R,5E)-hepta-1,5-diene-3,4-diol?
(3S,4R,5E)-hepta-1,5-diene-3,4-diol has a molecular weight of 128.17 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5E)-hepta-1,5-diene-3,4-diol is sourced from PubChem (CID 131234166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).