4,4-dimethylhept-2-en-3-olate

C9H17O- — CID 151118610

IUPAC4,4-dimethylhept-2-en-3-olate
SMILESCC=C([O-])C(C)(C)CCC
InChIInChI=1S/C9H18O/c1-5-7-9(3,4)8(10)6-2/h6,10H,5,7H2,1-4H3/p-1
InChIKeyWVYSVHVQKXQGJS-UHFFFAOYSA-M
MW141.23 g/mol
LogP2.08
Rot. Bonds3

About 4,4-dimethylhept-2-en-3-olate

4,4-dimethylhept-2-en-3-olate (PubChem CID 151118610) has the molecular formula C9H17O- and a molecular weight of 141.23 g/mol. Its IUPAC name is 4,4-dimethylhept-2-en-3-olate.

Molecular Properties

Compound Name4,4-dimethylhept-2-en-3-olate
PubChem CID151118610
Molecular FormulaC9H17O-
Molecular Weight141.23 g/mol
Exact Mass141.13
IUPAC Name4,4-dimethylhept-2-en-3-olate
SMILESCC=C([O-])C(C)(C)CCC
InChIInChI=1S/C9H18O/c1-5-7-9(3,4)8(10)6-2/h6,10H,5,7H2,1-4H3/p-1
InChIKeyWVYSVHVQKXQGJS-UHFFFAOYSA-M
XLogP2.08
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhept-2-en-3-olate?
The IUPAC name of 4,4-dimethylhept-2-en-3-olate (CID 151118610) is 4,4-dimethylhept-2-en-3-olate.
What is the SMILES notation for 4,4-dimethylhept-2-en-3-olate?
The canonical SMILES for 4,4-dimethylhept-2-en-3-olate is CC=C([O-])C(C)(C)CCC.
What is the InChIKey of 4,4-dimethylhept-2-en-3-olate?
The InChIKey is WVYSVHVQKXQGJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O/c1-5-7-9(3,4)8(10)6-2/h6,10H,5,7H2,1-4H3/p-1.
What are the key properties of 4,4-dimethylhept-2-en-3-olate?
4,4-dimethylhept-2-en-3-olate has a molecular weight of 141.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhept-2-en-3-olate is sourced from PubChem (CID 151118610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).