hex-1-ene-2,3-diol

C6H12O2 — CID 87891998

IUPAChex-1-ene-2,3-diol
SMILESC=C(O)C(O)CCC
InChIInChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h6-8H,2-4H2,1H3
InChIKeyGCGZNZRTKVOPLO-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.22
Rot. Bonds3

About hex-1-ene-2,3-diol

hex-1-ene-2,3-diol (PubChem CID 87891998) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is hex-1-ene-2,3-diol.

Molecular Properties

Compound Namehex-1-ene-2,3-diol
PubChem CID87891998
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namehex-1-ene-2,3-diol
SMILESC=C(O)C(O)CCC
InChIInChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h6-8H,2-4H2,1H3
InChIKeyGCGZNZRTKVOPLO-UHFFFAOYSA-N
XLogP1.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
3-hydroxy-2-oxohexanoic acid
CID 15110558
3-hydroxyhexan-2-one
CID 15525237
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
octa-1,3-diene-2,5-diol
CID 141007502
2-methylprop-2-enoyl 2-hydroxypentanoate
CID 175550254
azane;2-hydroxypentanethioic S-acid
CID 173047921
4-methylnon-1-ene-2,3-diol
CID 173461332
4-hydroxy-2-methylideneheptanal
CID 12014410
butane-1,1-diol;carbonic acid
CID 88634618
butane;butane-1,1-diol
CID 87427051
octane-4,5-diol;hydrate
CID 141056272

Frequently Asked Questions

What is the IUPAC name of hex-1-ene-2,3-diol?
The IUPAC name of hex-1-ene-2,3-diol (CID 87891998) is hex-1-ene-2,3-diol.
What is the SMILES notation for hex-1-ene-2,3-diol?
The canonical SMILES for hex-1-ene-2,3-diol is C=C(O)C(O)CCC.
What is the InChIKey of hex-1-ene-2,3-diol?
The InChIKey is GCGZNZRTKVOPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h6-8H,2-4H2,1H3.
What are the key properties of hex-1-ene-2,3-diol?
hex-1-ene-2,3-diol has a molecular weight of 116.16 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ene-2,3-diol is sourced from PubChem (CID 87891998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).