(3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol

C10H18O2 — CID 15885839

IUPAC(3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol
SMILESC=C/C(C)=C/C[C@H](O)C(C)(C)O
InChIInChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+/t9-/m0/s1
InChIKeyBTHAWHOTHGQIKC-ORZBULNSSA-N
MW170.25 g/mol
LogP1.64
Rot. Bonds4

About (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol

(3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol (PubChem CID 15885839) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol.

Molecular Properties

Compound Name(3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol
PubChem CID15885839
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol
SMILESC=C/C(C)=C/C[C@H](O)C(C)(C)O
InChIInChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+/t9-/m0/s1
InChIKeyBTHAWHOTHGQIKC-ORZBULNSSA-N
XLogP1.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.64
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,5E)-2,6-dimethylocta-5,7-diene-2,3-diol?
The IUPAC name of (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol (CID 15885839) is (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol.
What is the SMILES notation for (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol?
The canonical SMILES for (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol is C=C/C(C)=C/C[C@H](O)C(C)(C)O.
What is the InChIKey of (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol?
The InChIKey is BTHAWHOTHGQIKC-ORZBULNSSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+/t9-/m0/s1.
What are the key properties of (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol?
(3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol has a molecular weight of 170.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol is sourced from PubChem (CID 15885839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).