(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one

C14H26O — CID 123812244

IUPAC(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one
SMILESCC(=O)/C(=C\C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O/c1-10(13(3,4)5)9-12(11(2)15)14(6,7)8/h9-10H,1-8H3/b12-9+
InChIKeyXJOXJGSFSAYDJA-FMIVXFBMSA-N
MW210.36 g/mol
LogP4.23
Rot. Bonds2

About (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one

(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one (PubChem CID 123812244) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one
PubChem CID123812244
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one
SMILESCC(=O)/C(=C\C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O/c1-10(13(3,4)5)9-12(11(2)15)14(6,7)8/h9-10H,1-8H3/b12-9+
InChIKeyXJOXJGSFSAYDJA-FMIVXFBMSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one?
The IUPAC name of (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one (CID 123812244) is (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one.
What is the SMILES notation for (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one?
The canonical SMILES for (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one is CC(=O)/C(=C\C(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one?
The InChIKey is XJOXJGSFSAYDJA-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H26O/c1-10(13(3,4)5)9-12(11(2)15)14(6,7)8/h9-10H,1-8H3/b12-9+.
What are the key properties of (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one?
(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one has a molecular weight of 210.36 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one is sourced from PubChem (CID 123812244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).