3-ethylhepta-5,6-diene-3,4-diol

C9H16O2 — CID 57046569

IUPAC3-ethylhepta-5,6-diene-3,4-diol
SMILESC=C=CC(O)C(O)(CC)CC
InChIInChI=1S/C9H16O2/c1-4-7-8(10)9(11,5-2)6-3/h7-8,10-11H,1,5-6H2,2-3H3
InChIKeyXKHHMRMSDITEHN-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.24
Rot. Bonds4

About 3-ethylhepta-5,6-diene-3,4-diol

3-ethylhepta-5,6-diene-3,4-diol (PubChem CID 57046569) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-ethylhepta-5,6-diene-3,4-diol.

Molecular Properties

Compound Name3-ethylhepta-5,6-diene-3,4-diol
PubChem CID57046569
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-ethylhepta-5,6-diene-3,4-diol
SMILESC=C=CC(O)C(O)(CC)CC
InChIInChI=1S/C9H16O2/c1-4-7-8(10)9(11,5-2)6-3/h7-8,10-11H,1,5-6H2,2-3H3
InChIKeyXKHHMRMSDITEHN-UHFFFAOYSA-N
XLogP1.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylhepta-5,6-diene-3,4-diol?
The IUPAC name of 3-ethylhepta-5,6-diene-3,4-diol (CID 57046569) is 3-ethylhepta-5,6-diene-3,4-diol.
What is the SMILES notation for 3-ethylhepta-5,6-diene-3,4-diol?
The canonical SMILES for 3-ethylhepta-5,6-diene-3,4-diol is C=C=CC(O)C(O)(CC)CC.
What is the InChIKey of 3-ethylhepta-5,6-diene-3,4-diol?
The InChIKey is XKHHMRMSDITEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-7-8(10)9(11,5-2)6-3/h7-8,10-11H,1,5-6H2,2-3H3.
What are the key properties of 3-ethylhepta-5,6-diene-3,4-diol?
3-ethylhepta-5,6-diene-3,4-diol has a molecular weight of 156.22 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhepta-5,6-diene-3,4-diol is sourced from PubChem (CID 57046569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).