(Z)-4,6,6-trimethylhept-3-en-2-one

C10H18O — CID 12636167

IUPAC(Z)-4,6,6-trimethylhept-3-en-2-one
SMILESCC(=O)/C=C(/C)CC(C)(C)C
InChIInChI=1S/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h6H,7H2,1-5H3/b8-6-
InChIKeyYQNTTZALAZYHKN-VURMDHGXSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds2

About (Z)-4,6,6-trimethylhept-3-en-2-one

(Z)-4,6,6-trimethylhept-3-en-2-one (PubChem CID 12636167) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (Z)-4,6,6-trimethylhept-3-en-2-one.

Molecular Properties

Compound Name(Z)-4,6,6-trimethylhept-3-en-2-one
PubChem CID12636167
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(Z)-4,6,6-trimethylhept-3-en-2-one
SMILESCC(=O)/C=C(/C)CC(C)(C)C
InChIInChI=1S/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h6H,7H2,1-5H3/b8-6-
InChIKeyYQNTTZALAZYHKN-VURMDHGXSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,6,6-trimethylhept-3-en-2-one?
The IUPAC name of (Z)-4,6,6-trimethylhept-3-en-2-one (CID 12636167) is (Z)-4,6,6-trimethylhept-3-en-2-one.
What is the SMILES notation for (Z)-4,6,6-trimethylhept-3-en-2-one?
The canonical SMILES for (Z)-4,6,6-trimethylhept-3-en-2-one is CC(=O)/C=C(/C)CC(C)(C)C.
What is the InChIKey of (Z)-4,6,6-trimethylhept-3-en-2-one?
The InChIKey is YQNTTZALAZYHKN-VURMDHGXSA-N. The full InChI is InChI=1S/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h6H,7H2,1-5H3/b8-6-.
What are the key properties of (Z)-4,6,6-trimethylhept-3-en-2-one?
(Z)-4,6,6-trimethylhept-3-en-2-one has a molecular weight of 154.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,6,6-trimethylhept-3-en-2-one is sourced from PubChem (CID 12636167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).