(3S)-5-methylhexa-1,4-diene-3,4-diol

C7H12O2 — CID 142059054

IUPAC(3S)-5-methylhexa-1,4-diene-3,4-diol
SMILESC=C[C@H](O)C(O)=C(C)C
InChIInChI=1S/C7H12O2/c1-4-6(8)7(9)5(2)3/h4,6,8-9H,1H2,2-3H3/t6-/m0/s1
InChIKeyGQDMNAPFXXYWOR-LURJTMIESA-N
MW128.17 g/mol
LogP1.39
Rot. Bonds2

About (3S)-5-methylhexa-1,4-diene-3,4-diol

(3S)-5-methylhexa-1,4-diene-3,4-diol (PubChem CID 142059054) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3S)-5-methylhexa-1,4-diene-3,4-diol.

Molecular Properties

Compound Name(3S)-5-methylhexa-1,4-diene-3,4-diol
PubChem CID142059054
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3S)-5-methylhexa-1,4-diene-3,4-diol
SMILESC=C[C@H](O)C(O)=C(C)C
InChIInChI=1S/C7H12O2/c1-4-6(8)7(9)5(2)3/h4,6,8-9H,1H2,2-3H3/t6-/m0/s1
InChIKeyGQDMNAPFXXYWOR-LURJTMIESA-N
XLogP1.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methylhexa-1,4-diene-3,4-diol?
The IUPAC name of (3S)-5-methylhexa-1,4-diene-3,4-diol (CID 142059054) is (3S)-5-methylhexa-1,4-diene-3,4-diol.
What is the SMILES notation for (3S)-5-methylhexa-1,4-diene-3,4-diol?
The canonical SMILES for (3S)-5-methylhexa-1,4-diene-3,4-diol is C=C[C@H](O)C(O)=C(C)C.
What is the InChIKey of (3S)-5-methylhexa-1,4-diene-3,4-diol?
The InChIKey is GQDMNAPFXXYWOR-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O2/c1-4-6(8)7(9)5(2)3/h4,6,8-9H,1H2,2-3H3/t6-/m0/s1.
What are the key properties of (3S)-5-methylhexa-1,4-diene-3,4-diol?
(3S)-5-methylhexa-1,4-diene-3,4-diol has a molecular weight of 128.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methylhexa-1,4-diene-3,4-diol is sourced from PubChem (CID 142059054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).