(2S)-4-methylpent-4-ene-1,2-diol

C6H12O2 — CID 88592058

IUPAC(2S)-4-methylpent-4-ene-1,2-diol
SMILESC=C(C)C[C@H](O)CO
InChIInChI=1S/C6H12O2/c1-5(2)3-6(8)4-7/h6-8H,1,3-4H2,2H3/t6-/m0/s1
InChIKeyNXZZUZZMFUSSKE-LURJTMIESA-N
MW116.16 g/mol
LogP0.31
Rot. Bonds3

About (2S)-4-methylpent-4-ene-1,2-diol

(2S)-4-methylpent-4-ene-1,2-diol (PubChem CID 88592058) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (2S)-4-methylpent-4-ene-1,2-diol.

Molecular Properties

Compound Name(2S)-4-methylpent-4-ene-1,2-diol
PubChem CID88592058
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(2S)-4-methylpent-4-ene-1,2-diol
SMILESC=C(C)C[C@H](O)CO
InChIInChI=1S/C6H12O2/c1-5(2)3-6(8)4-7/h6-8H,1,3-4H2,2H3/t6-/m0/s1
InChIKeyNXZZUZZMFUSSKE-LURJTMIESA-N
XLogP0.31
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 ≤ 50.31
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)-4-methylpent-4-ene-1,2-diol?
The IUPAC name of (2S)-4-methylpent-4-ene-1,2-diol (CID 88592058) is (2S)-4-methylpent-4-ene-1,2-diol.
What is the SMILES notation for (2S)-4-methylpent-4-ene-1,2-diol?
The canonical SMILES for (2S)-4-methylpent-4-ene-1,2-diol is C=C(C)C[C@H](O)CO.
What is the InChIKey of (2S)-4-methylpent-4-ene-1,2-diol?
The InChIKey is NXZZUZZMFUSSKE-LURJTMIESA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)3-6(8)4-7/h6-8H,1,3-4H2,2H3/t6-/m0/s1.
What are the key properties of (2S)-4-methylpent-4-ene-1,2-diol?
(2S)-4-methylpent-4-ene-1,2-diol has a molecular weight of 116.16 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylpent-4-ene-1,2-diol is sourced from PubChem (CID 88592058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).