2,5,5,6,6-pentamethylhept-1-en-3-one

C12H22O — CID 130257344

IUPAC2,5,5,6,6-pentamethylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)C
InChIInChI=1S/C12H22O/c1-9(2)10(13)8-12(6,7)11(3,4)5/h1,8H2,2-7H3
InChIKeyKDODIEIKLCXMSR-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.59
Rot. Bonds3

About 2,5,5,6,6-pentamethylhept-1-en-3-one

2,5,5,6,6-pentamethylhept-1-en-3-one (PubChem CID 130257344) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2,5,5,6,6-pentamethylhept-1-en-3-one.

Molecular Properties

Compound Name2,5,5,6,6-pentamethylhept-1-en-3-one
PubChem CID130257344
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2,5,5,6,6-pentamethylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)C
InChIInChI=1S/C12H22O/c1-9(2)10(13)8-12(6,7)11(3,4)5/h1,8H2,2-7H3
InChIKeyKDODIEIKLCXMSR-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one
CID 134235849
methane;methyl-oxo-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl)oxyphosphanium
CID 160575374
2,6,6-trimethyl-3-methylidenehept-1-en-4-one
CID 169195899
2,5,5-trimethyl-7-[(2-methylpropan-2-yl)oxy]hept-1-en-3-one
CID 139387369
benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
6,6-difluoro-2-methylhept-1-en-3-one
CID 123315097
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
2,8,8-trimethyldec-1-ene-3,7-dione
CID 89037444
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
6,6,6-trifluoro-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-2-methyl-5-(trifluoromethyl)hex-1-en-3-one
CID 154475501
2-methylprop-2-enoate
CID 19005746
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782

Frequently Asked Questions

What is the IUPAC name of 2,5,5,6,6-pentamethylhept-1-en-3-one?
The IUPAC name of 2,5,5,6,6-pentamethylhept-1-en-3-one (CID 130257344) is 2,5,5,6,6-pentamethylhept-1-en-3-one.
What is the SMILES notation for 2,5,5,6,6-pentamethylhept-1-en-3-one?
The canonical SMILES for 2,5,5,6,6-pentamethylhept-1-en-3-one is C=C(C)C(=O)CC(C)(C)C(C)(C)C.
What is the InChIKey of 2,5,5,6,6-pentamethylhept-1-en-3-one?
The InChIKey is KDODIEIKLCXMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-9(2)10(13)8-12(6,7)11(3,4)5/h1,8H2,2-7H3.
What are the key properties of 2,5,5,6,6-pentamethylhept-1-en-3-one?
2,5,5,6,6-pentamethylhept-1-en-3-one has a molecular weight of 182.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,6,6-pentamethylhept-1-en-3-one is sourced from PubChem (CID 130257344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).