3-ethylhept-6-en-3-ol

C9H18O — CID 25147139

IUPAC3-ethylhept-6-en-3-ol
SMILESC=CCCC(O)(CC)CC
InChIInChI=1S/C9H18O/c1-4-7-8-9(10,5-2)6-3/h4,10H,1,5-8H2,2-3H3
InChIKeyPBSBQSCDSYVMFL-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.50
Rot. Bonds5

About 3-ethylhept-6-en-3-ol

3-ethylhept-6-en-3-ol (PubChem CID 25147139) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3-ethylhept-6-en-3-ol.

Molecular Properties

Compound Name3-ethylhept-6-en-3-ol
PubChem CID25147139
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3-ethylhept-6-en-3-ol
SMILESC=CCCC(O)(CC)CC
InChIInChI=1S/C9H18O/c1-4-7-8-9(10,5-2)6-3/h4,10H,1,5-8H2,2-3H3
InChIKeyPBSBQSCDSYVMFL-UHFFFAOYSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-en-3-ol?
The IUPAC name of 3-ethylhept-6-en-3-ol (CID 25147139) is 3-ethylhept-6-en-3-ol.
What is the SMILES notation for 3-ethylhept-6-en-3-ol?
The canonical SMILES for 3-ethylhept-6-en-3-ol is C=CCCC(O)(CC)CC.
What is the InChIKey of 3-ethylhept-6-en-3-ol?
The InChIKey is PBSBQSCDSYVMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-4-7-8-9(10,5-2)6-3/h4,10H,1,5-8H2,2-3H3.
What are the key properties of 3-ethylhept-6-en-3-ol?
3-ethylhept-6-en-3-ol has a molecular weight of 142.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhept-6-en-3-ol is sourced from PubChem (CID 25147139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).