(2R,3R,4E)-hepta-4,6-diene-2,3-diol

C7H12O2 — CID 156581778

IUPAC(2R,3R,4E)-hepta-4,6-diene-2,3-diol
SMILESC=C/C=C/[C@@H](O)[C@@H](C)O
InChIInChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-9H,1H2,2H3/b5-4+/t6-,7-/m1/s1
InChIKeyGNWBKRGDJREVRW-XIMOZBJHSA-N
MW128.17 g/mol
LogP0.47
Rot. Bonds3

About (2R,3R,4E)-hepta-4,6-diene-2,3-diol

(2R,3R,4E)-hepta-4,6-diene-2,3-diol (PubChem CID 156581778) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (2R,3R,4E)-hepta-4,6-diene-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4E)-hepta-4,6-diene-2,3-diol
PubChem CID156581778
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(2R,3R,4E)-hepta-4,6-diene-2,3-diol
SMILESC=C/C=C/[C@@H](O)[C@@H](C)O
InChIInChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-9H,1H2,2H3/b5-4+/t6-,7-/m1/s1
InChIKeyGNWBKRGDJREVRW-XIMOZBJHSA-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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E,6E)-nona-4,6,8-triene-2,3-diol
CID 15336475
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
(5E)-4-methylocta-5,7-dien-3-ol
CID 15579187
(3E)-5-methylhepta-1,3,6-triene
CID 5367027
5-(5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl)pent-4-ene-2,3-diol
CID 162962656
(3E)-2-methylhexa-3,5-dienoate
CID 22754991
(3E)-5-methoxyhexa-1,3-diene
CID 13463245
hept-4-ene-2,3-diol
CID 54484674
buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol
CID 157123316
(3E,6E,8E)-5-methyldeca-1,3,6,8-tetraene
CID 132576789
(2R,4E)-hepta-4,6-dien-2-ol
CID 101213551
(3E,6S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-1,3-dien-5-ol
CID 134979331

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E)-hepta-4,6-diene-2,3-diol?
The IUPAC name of (2R,3R,4E)-hepta-4,6-diene-2,3-diol (CID 156581778) is (2R,3R,4E)-hepta-4,6-diene-2,3-diol.
What is the SMILES notation for (2R,3R,4E)-hepta-4,6-diene-2,3-diol?
The canonical SMILES for (2R,3R,4E)-hepta-4,6-diene-2,3-diol is C=C/C=C/[C@@H](O)[C@@H](C)O.
What is the InChIKey of (2R,3R,4E)-hepta-4,6-diene-2,3-diol?
The InChIKey is GNWBKRGDJREVRW-XIMOZBJHSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-9H,1H2,2H3/b5-4+/t6-,7-/m1/s1.
What are the key properties of (2R,3R,4E)-hepta-4,6-diene-2,3-diol?
(2R,3R,4E)-hepta-4,6-diene-2,3-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 (2R,3R,4E)-hepta-4,6-diene-2,3-diol is sourced from PubChem (CID 156581778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).