(3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol

C12H20O2 — CID 14805459

IUPAC(3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol
SMILESC=C(C)/C=C/C(O)C/C(C)=C\CCO
InChIInChI=1S/C12H20O2/c1-10(2)6-7-12(14)9-11(3)5-4-8-13/h5-7,12-14H,1,4,8-9H2,2-3H3/b7-6+,11-5-
InChIKeyCVMVZORRNMYSKA-WCFMJWFXSA-N
MW196.29 g/mol
LogP2.20
Rot. Bonds6

About (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol

(3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol (PubChem CID 14805459) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol.

Molecular Properties

Compound Name(3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol
PubChem CID14805459
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol
SMILESC=C(C)/C=C/C(O)C/C(C)=C\CCO
InChIInChI=1S/C12H20O2/c1-10(2)6-7-12(14)9-11(3)5-4-8-13/h5-7,12-14H,1,4,8-9H2,2-3H3/b7-6+,11-5-
InChIKeyCVMVZORRNMYSKA-WCFMJWFXSA-N
XLogP2.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol?
The IUPAC name of (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol (CID 14805459) is (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol.
What is the SMILES notation for (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol?
The canonical SMILES for (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol is C=C(C)/C=C/C(O)C/C(C)=C\CCO.
What is the InChIKey of (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol?
The InChIKey is CVMVZORRNMYSKA-WCFMJWFXSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(2)6-7-12(14)9-11(3)5-4-8-13/h5-7,12-14H,1,4,8-9H2,2-3H3/b7-6+,11-5-.
What are the key properties of (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol?
(3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol has a molecular weight of 196.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-4,9-dimethyldeca-3,7,9-triene-1,6-diol is sourced from PubChem (CID 14805459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).