3-ethylhept-6-ene-2,3-diol

C9H18O2 — CID 56980135

IUPAC3-ethylhept-6-ene-2,3-diol
SMILESC=CCCC(O)(CC)C(C)O
InChIInChI=1S/C9H18O2/c1-4-6-7-9(11,5-2)8(3)10/h4,8,10-11H,1,5-7H2,2-3H3
InChIKeyBOEXWDLOEOZRCL-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.47
Rot. Bonds5

About 3-ethylhept-6-ene-2,3-diol

3-ethylhept-6-ene-2,3-diol (PubChem CID 56980135) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-ethylhept-6-ene-2,3-diol.

Molecular Properties

Compound Name3-ethylhept-6-ene-2,3-diol
PubChem CID56980135
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-ethylhept-6-ene-2,3-diol
SMILESC=CCCC(O)(CC)C(C)O
InChIInChI=1S/C9H18O2/c1-4-6-7-9(11,5-2)8(3)10/h4,8,10-11H,1,5-7H2,2-3H3
InChIKeyBOEXWDLOEOZRCL-UHFFFAOYSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.47
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 3-ethylhept-6-ene-2,3-diol?
The IUPAC name of 3-ethylhept-6-ene-2,3-diol (CID 56980135) is 3-ethylhept-6-ene-2,3-diol.
What is the SMILES notation for 3-ethylhept-6-ene-2,3-diol?
The canonical SMILES for 3-ethylhept-6-ene-2,3-diol is C=CCCC(O)(CC)C(C)O.
What is the InChIKey of 3-ethylhept-6-ene-2,3-diol?
The InChIKey is BOEXWDLOEOZRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-7-9(11,5-2)8(3)10/h4,8,10-11H,1,5-7H2,2-3H3.
What are the key properties of 3-ethylhept-6-ene-2,3-diol?
3-ethylhept-6-ene-2,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhept-6-ene-2,3-diol is sourced from PubChem (CID 56980135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).