(2R,3S)-2-prop-2-enylbutane-1,3-diol

C7H14O2 — CID 13403948

IUPAC(2R,3S)-2-prop-2-enylbutane-1,3-diol
SMILESC=CC[C@H](CO)[C@H](C)O
InChIInChI=1S/C7H14O2/c1-3-4-7(5-8)6(2)9/h3,6-9H,1,4-5H2,2H3/t6-,7+/m0/s1
InChIKeyFCMRZSJKFOBTKZ-NKWVEPMBSA-N
MW130.19 g/mol
LogP0.55
Rot. Bonds4

About (2R,3S)-2-prop-2-enylbutane-1,3-diol

(2R,3S)-2-prop-2-enylbutane-1,3-diol (PubChem CID 13403948) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (2R,3S)-2-prop-2-enylbutane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-prop-2-enylbutane-1,3-diol
PubChem CID13403948
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(2R,3S)-2-prop-2-enylbutane-1,3-diol
SMILESC=CC[C@H](CO)[C@H](C)O
InChIInChI=1S/C7H14O2/c1-3-4-7(5-8)6(2)9/h3,6-9H,1,4-5H2,2H3/t6-,7+/m0/s1
InChIKeyFCMRZSJKFOBTKZ-NKWVEPMBSA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-prop-2-enylbutane-1,3-diol?
The IUPAC name of (2R,3S)-2-prop-2-enylbutane-1,3-diol (CID 13403948) is (2R,3S)-2-prop-2-enylbutane-1,3-diol.
What is the SMILES notation for (2R,3S)-2-prop-2-enylbutane-1,3-diol?
The canonical SMILES for (2R,3S)-2-prop-2-enylbutane-1,3-diol is C=CC[C@H](CO)[C@H](C)O.
What is the InChIKey of (2R,3S)-2-prop-2-enylbutane-1,3-diol?
The InChIKey is FCMRZSJKFOBTKZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-7(5-8)6(2)9/h3,6-9H,1,4-5H2,2H3/t6-,7+/m0/s1.
What are the key properties of (2R,3S)-2-prop-2-enylbutane-1,3-diol?
(2R,3S)-2-prop-2-enylbutane-1,3-diol has a molecular weight of 130.19 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-prop-2-enylbutane-1,3-diol is sourced from PubChem (CID 13403948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).