(3S)-4-methylpent-1-ene-2,3-diol

C6H12O2 — CID 89229705

IUPAC(3S)-4-methylpent-1-ene-2,3-diol
SMILESC=C(O)[C@@H](O)C(C)C
InChIInChI=1S/C6H12O2/c1-4(2)6(8)5(3)7/h4,6-8H,3H2,1-2H3/t6-/m0/s1
InChIKeyZMLCAHQIAZYOQL-LURJTMIESA-N
MW116.16 g/mol
LogP1.08
Rot. Bonds2

About (3S)-4-methylpent-1-ene-2,3-diol

(3S)-4-methylpent-1-ene-2,3-diol (PubChem CID 89229705) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (3S)-4-methylpent-1-ene-2,3-diol.

Molecular Properties

Compound Name(3S)-4-methylpent-1-ene-2,3-diol
PubChem CID89229705
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(3S)-4-methylpent-1-ene-2,3-diol
SMILESC=C(O)[C@@H](O)C(C)C
InChIInChI=1S/C6H12O2/c1-4(2)6(8)5(3)7/h4,6-8H,3H2,1-2H3/t6-/m0/s1
InChIKeyZMLCAHQIAZYOQL-LURJTMIESA-N
XLogP1.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methylpent-1-ene-2,3-diol?
The IUPAC name of (3S)-4-methylpent-1-ene-2,3-diol (CID 89229705) is (3S)-4-methylpent-1-ene-2,3-diol.
What is the SMILES notation for (3S)-4-methylpent-1-ene-2,3-diol?
The canonical SMILES for (3S)-4-methylpent-1-ene-2,3-diol is C=C(O)[C@@H](O)C(C)C.
What is the InChIKey of (3S)-4-methylpent-1-ene-2,3-diol?
The InChIKey is ZMLCAHQIAZYOQL-LURJTMIESA-N. The full InChI is InChI=1S/C6H12O2/c1-4(2)6(8)5(3)7/h4,6-8H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-4-methylpent-1-ene-2,3-diol?
(3S)-4-methylpent-1-ene-2,3-diol has a molecular weight of 116.16 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methylpent-1-ene-2,3-diol is sourced from PubChem (CID 89229705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).