(2S)-2-methyl-3-methylidenebutane-1,4-diol

C6H12O2 — CID 89028928

IUPAC(2S)-2-methyl-3-methylidenebutane-1,4-diol
SMILESC=C(CO)[C@H](C)CO
InChIInChI=1S/C6H12O2/c1-5(3-7)6(2)4-8/h6-8H,1,3-4H2,2H3/t6-/m1/s1
InChIKeyFCODUJMTTPCRFK-ZCFIWIBFSA-N
MW116.16 g/mol
LogP0.16
Rot. Bonds3

About (2S)-2-methyl-3-methylidenebutane-1,4-diol

(2S)-2-methyl-3-methylidenebutane-1,4-diol (PubChem CID 89028928) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (2S)-2-methyl-3-methylidenebutane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-methyl-3-methylidenebutane-1,4-diol
PubChem CID89028928
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(2S)-2-methyl-3-methylidenebutane-1,4-diol
SMILESC=C(CO)[C@H](C)CO
InChIInChI=1S/C6H12O2/c1-5(3-7)6(2)4-8/h6-8H,1,3-4H2,2H3/t6-/m1/s1
InChIKeyFCODUJMTTPCRFK-ZCFIWIBFSA-N
XLogP0.16
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 ≤ 50.16
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 (2S)-2-methyl-3-methylidenebutane-1,4-diol?
The IUPAC name of (2S)-2-methyl-3-methylidenebutane-1,4-diol (CID 89028928) is (2S)-2-methyl-3-methylidenebutane-1,4-diol.
What is the SMILES notation for (2S)-2-methyl-3-methylidenebutane-1,4-diol?
The canonical SMILES for (2S)-2-methyl-3-methylidenebutane-1,4-diol is C=C(CO)[C@H](C)CO.
What is the InChIKey of (2S)-2-methyl-3-methylidenebutane-1,4-diol?
The InChIKey is FCODUJMTTPCRFK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(3-7)6(2)4-8/h6-8H,1,3-4H2,2H3/t6-/m1/s1.
What are the key properties of (2S)-2-methyl-3-methylidenebutane-1,4-diol?
(2S)-2-methyl-3-methylidenebutane-1,4-diol has a molecular weight of 116.16 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-methylidenebutane-1,4-diol is sourced from PubChem (CID 89028928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).