(4,4-dimethyl-7-oxooctyl) acetate

C12H22O3 — CID 11127631

IUPAC(4,4-dimethyl-7-oxooctyl) acetate
SMILESCC(=O)CCC(C)(C)CCCOC(C)=O
InChIInChI=1S/C12H22O3/c1-10(13)6-8-12(3,4)7-5-9-15-11(2)14/h5-9H2,1-4H3
InChIKeyGRZHVXWPCWNEDS-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds7

About (4,4-dimethyl-7-oxooctyl) acetate

(4,4-dimethyl-7-oxooctyl) acetate (PubChem CID 11127631) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (4,4-dimethyl-7-oxooctyl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-7-oxooctyl) acetate
PubChem CID11127631
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(4,4-dimethyl-7-oxooctyl) acetate
SMILESCC(=O)CCC(C)(C)CCCOC(C)=O
InChIInChI=1S/C12H22O3/c1-10(13)6-8-12(3,4)7-5-9-15-11(2)14/h5-9H2,1-4H3
InChIKeyGRZHVXWPCWNEDS-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethylhexyl acetate
CID 90020632
4,4-diethylhexyl acetate
CID 150852527
11-acetyloxyundecyl acetate
CID 87784419
(4-bromo-4,4-difluorobutyl) acetate
CID 19915379
(4,4-dichloro-4-silylbutyl) acetate
CID 173246962
5-acetyloxy-2-(dimethylamino)-2-methylpentanoic acid
CID 174754144
7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylheptan-2-one
CID 99768812
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
(8-acetyloxy-4,4,6,6-tetrafluorooctyl) acetate
CID 118257803
5-acetyloxypentanoic acid
CID 12642003
7,7-dimethyltridecan-2-one
CID 19931393
2,2-bis(4-acetyloxybutyl)propanedioic acid
CID 122217541

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-7-oxooctyl) acetate?
The IUPAC name of (4,4-dimethyl-7-oxooctyl) acetate (CID 11127631) is (4,4-dimethyl-7-oxooctyl) acetate.
What is the SMILES notation for (4,4-dimethyl-7-oxooctyl) acetate?
The canonical SMILES for (4,4-dimethyl-7-oxooctyl) acetate is CC(=O)CCC(C)(C)CCCOC(C)=O.
What is the InChIKey of (4,4-dimethyl-7-oxooctyl) acetate?
The InChIKey is GRZHVXWPCWNEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-10(13)6-8-12(3,4)7-5-9-15-11(2)14/h5-9H2,1-4H3.
What are the key properties of (4,4-dimethyl-7-oxooctyl) acetate?
(4,4-dimethyl-7-oxooctyl) acetate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-7-oxooctyl) acetate is sourced from PubChem (CID 11127631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).