(E)-4,4-dimethylhept-5-ene-1,3-diol

C9H18O2 — CID 140988007

IUPAC(E)-4,4-dimethylhept-5-ene-1,3-diol
SMILESC/C=C/C(C)(C)C(O)CCO
InChIInChI=1S/C9H18O2/c1-4-6-9(2,3)8(11)5-7-10/h4,6,8,10-11H,5,7H2,1-3H3/b6-4+
InChIKeyCHTJRMDZBRTKJK-GQCTYLIASA-N
MW158.24 g/mol
LogP1.33
Rot. Bonds4

About (E)-4,4-dimethylhept-5-ene-1,3-diol

(E)-4,4-dimethylhept-5-ene-1,3-diol (PubChem CID 140988007) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (E)-4,4-dimethylhept-5-ene-1,3-diol.

Molecular Properties

Compound Name(E)-4,4-dimethylhept-5-ene-1,3-diol
PubChem CID140988007
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(E)-4,4-dimethylhept-5-ene-1,3-diol
SMILESC/C=C/C(C)(C)C(O)CCO
InChIInChI=1S/C9H18O2/c1-4-6-9(2,3)8(11)5-7-10/h4,6,8,10-11H,5,7H2,1-3H3/b6-4+
InChIKeyCHTJRMDZBRTKJK-GQCTYLIASA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethylhept-5-ene-1,3-diol?
The IUPAC name of (E)-4,4-dimethylhept-5-ene-1,3-diol (CID 140988007) is (E)-4,4-dimethylhept-5-ene-1,3-diol.
What is the SMILES notation for (E)-4,4-dimethylhept-5-ene-1,3-diol?
The canonical SMILES for (E)-4,4-dimethylhept-5-ene-1,3-diol is C/C=C/C(C)(C)C(O)CCO.
What is the InChIKey of (E)-4,4-dimethylhept-5-ene-1,3-diol?
The InChIKey is CHTJRMDZBRTKJK-GQCTYLIASA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-9(2,3)8(11)5-7-10/h4,6,8,10-11H,5,7H2,1-3H3/b6-4+.
What are the key properties of (E)-4,4-dimethylhept-5-ene-1,3-diol?
(E)-4,4-dimethylhept-5-ene-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethylhept-5-ene-1,3-diol is sourced from PubChem (CID 140988007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).