3-prop-2-enylbutane-1,2,4-triol

C7H14O3 — CID 13198343

IUPAC3-prop-2-enylbutane-1,2,4-triol
SMILESC=CCC(CO)C(O)CO
InChIInChI=1S/C7H14O3/c1-2-3-6(4-8)7(10)5-9/h2,6-10H,1,3-5H2
InChIKeyJCUGHNSSOSRNOG-UHFFFAOYSA-N
MW146.19 g/mol
LogP-0.48
Rot. Bonds5

About 3-prop-2-enylbutane-1,2,4-triol

3-prop-2-enylbutane-1,2,4-triol (PubChem CID 13198343) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-prop-2-enylbutane-1,2,4-triol.

Molecular Properties

Compound Name3-prop-2-enylbutane-1,2,4-triol
PubChem CID13198343
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3-prop-2-enylbutane-1,2,4-triol
SMILESC=CCC(CO)C(O)CO
InChIInChI=1S/C7H14O3/c1-2-3-6(4-8)7(10)5-9/h2,6-10H,1,3-5H2
InChIKeyJCUGHNSSOSRNOG-UHFFFAOYSA-N
XLogP-0.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylpropane-1,1,3-triol
CID 87898670
(2R,3R,4R)-oct-7-ene-1,2,3,4,5-pentol
CID 134906193
(2R,3R,4R,5S,6R)-non-8-ene-1,2,3,4,5,6-hexol
CID 87557711
3-(1,2-dihydroxyhex-5-en-3-yloxy)hex-5-ene-1,2-diol
CID 57018640
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189
(2R,3S)-4-[(4-bromophenyl)methoxy]-2-prop-2-enylbutane-1,3-diol
CID 18652115
2-prop-2-enylpent-4-en-1-ol
CID 14895210
(2S,3S)-pent-4-ene-1,2,3-triol
CID 641010
3-prop-2-enoxypentane-1,2,4,5-tetrol
CID 142590945
4-propan-2-ylhepta-1,6-diene
CID 14140894
tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate
CID 122373670

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylbutane-1,2,4-triol?
The IUPAC name of 3-prop-2-enylbutane-1,2,4-triol (CID 13198343) is 3-prop-2-enylbutane-1,2,4-triol.
What is the SMILES notation for 3-prop-2-enylbutane-1,2,4-triol?
The canonical SMILES for 3-prop-2-enylbutane-1,2,4-triol is C=CCC(CO)C(O)CO.
What is the InChIKey of 3-prop-2-enylbutane-1,2,4-triol?
The InChIKey is JCUGHNSSOSRNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-2-3-6(4-8)7(10)5-9/h2,6-10H,1,3-5H2.
What are the key properties of 3-prop-2-enylbutane-1,2,4-triol?
3-prop-2-enylbutane-1,2,4-triol has a molecular weight of 146.19 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylbutane-1,2,4-triol is sourced from PubChem (CID 13198343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).