3,4,4-trimethylnon-7-en-2-one

C12H22O — CID 90754552

IUPAC3,4,4-trimethylnon-7-en-2-one
SMILESCC=CCCC(C)(C)C(C)C(C)=O
InChIInChI=1S/C12H22O/c1-6-7-8-9-12(4,5)10(2)11(3)13/h6-7,10H,8-9H2,1-5H3
InChIKeyYCQRZGAHSCPKDR-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.59
Rot. Bonds5

About 3,4,4-trimethylnon-7-en-2-one

3,4,4-trimethylnon-7-en-2-one (PubChem CID 90754552) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3,4,4-trimethylnon-7-en-2-one.

Molecular Properties

Compound Name3,4,4-trimethylnon-7-en-2-one
PubChem CID90754552
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3,4,4-trimethylnon-7-en-2-one
SMILESCC=CCCC(C)(C)C(C)C(C)=O
InChIInChI=1S/C12H22O/c1-6-7-8-9-12(4,5)10(2)11(3)13/h6-7,10H,8-9H2,1-5H3
InChIKeyYCQRZGAHSCPKDR-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
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 3,4,4-trimethylnon-7-en-2-one?
The IUPAC name of 3,4,4-trimethylnon-7-en-2-one (CID 90754552) is 3,4,4-trimethylnon-7-en-2-one.
What is the SMILES notation for 3,4,4-trimethylnon-7-en-2-one?
The canonical SMILES for 3,4,4-trimethylnon-7-en-2-one is CC=CCCC(C)(C)C(C)C(C)=O.
What is the InChIKey of 3,4,4-trimethylnon-7-en-2-one?
The InChIKey is YCQRZGAHSCPKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-7-8-9-12(4,5)10(2)11(3)13/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 3,4,4-trimethylnon-7-en-2-one?
3,4,4-trimethylnon-7-en-2-one has a molecular weight of 182.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylnon-7-en-2-one is sourced from PubChem (CID 90754552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).