(3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol

C13H22O2 — CID 88858169

IUPAC(3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol
SMILESC/C=C/C=C/C(C)=C/[C@H](C)[C@@H](O)CCO
InChIInChI=1S/C13H22O2/c1-4-5-6-7-11(2)10-12(3)13(15)8-9-14/h4-7,10,12-15H,8-9H2,1-3H3/b5-4+,7-6+,11-10+/t12-,13-/m0/s1
InChIKeyNKTADILQMFCKLC-DNBGMSNMSA-N
MW210.32 g/mol
LogP2.44
Rot. Bonds6

About (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol

(3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol (PubChem CID 88858169) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol.

Molecular Properties

Compound Name(3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol
PubChem CID88858169
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol
SMILESC/C=C/C=C/C(C)=C/[C@H](C)[C@@H](O)CCO
InChIInChI=1S/C13H22O2/c1-4-5-6-7-11(2)10-12(3)13(15)8-9-14/h4-7,10,12-15H,8-9H2,1-3H3/b5-4+,7-6+,11-10+/t12-,13-/m0/s1
InChIKeyNKTADILQMFCKLC-DNBGMSNMSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol?
The IUPAC name of (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol (CID 88858169) is (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol.
What is the SMILES notation for (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol?
The canonical SMILES for (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol is C/C=C/C=C/C(C)=C/[C@H](C)[C@@H](O)CCO.
What is the InChIKey of (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol?
The InChIKey is NKTADILQMFCKLC-DNBGMSNMSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-7-11(2)10-12(3)13(15)8-9-14/h4-7,10,12-15H,8-9H2,1-3H3/b5-4+,7-6+,11-10+/t12-,13-/m0/s1.
What are the key properties of (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol?
(3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol has a molecular weight of 210.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5E,7E,9E)-4,6-dimethylundeca-5,7,9-triene-1,3-diol is sourced from PubChem (CID 88858169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).