4,4-dimethylhexyl acetate

C10H20O2 — CID 90020632

IUPAC4,4-dimethylhexyl acetate
SMILESCCC(C)(C)CCCOC(C)=O
InChIInChI=1S/C10H20O2/c1-5-10(3,4)7-6-8-12-9(2)11/h5-8H2,1-4H3
InChIKeyDXOBTNNTPVUEOU-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds5

About 4,4-dimethylhexyl acetate

4,4-dimethylhexyl acetate (PubChem CID 90020632) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4,4-dimethylhexyl acetate.

Molecular Properties

Compound Name4,4-dimethylhexyl acetate
PubChem CID90020632
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4,4-dimethylhexyl acetate
SMILESCCC(C)(C)CCCOC(C)=O
InChIInChI=1S/C10H20O2/c1-5-10(3,4)7-6-8-12-9(2)11/h5-8H2,1-4H3
InChIKeyDXOBTNNTPVUEOU-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dimethylhexyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

4,4-diethylhexyl acetate
CID 150852527
(4,4-dimethyl-7-oxooctyl) acetate
CID 11127631
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
7,7-diethylnonyl acetate
CID 161418665
11-acetyloxyundecyl acetate
CID 87784419
(4-bromo-4,4-difluorobutyl) acetate
CID 19915379
(4,4-dichloro-4-silylbutyl) acetate
CID 173246962
2-(4-acetyloxybutyl)-2-ethylpropanedioic acid
CID 122217540
CID 159701402
CID 159701402
CID 87429945
CID 87429945
CID 159328585
CID 159328585
calcium;hydride;octadecyl acetate
CID 174802798

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexyl acetate?
The IUPAC name of 4,4-dimethylhexyl acetate (CID 90020632) is 4,4-dimethylhexyl acetate.
What is the SMILES notation for 4,4-dimethylhexyl acetate?
The canonical SMILES for 4,4-dimethylhexyl acetate is CCC(C)(C)CCCOC(C)=O.
What is the InChIKey of 4,4-dimethylhexyl acetate?
The InChIKey is DXOBTNNTPVUEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-10(3,4)7-6-8-12-9(2)11/h5-8H2,1-4H3.
What are the key properties of 4,4-dimethylhexyl acetate?
4,4-dimethylhexyl acetate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexyl acetate is sourced from PubChem (CID 90020632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).