2-methylpropyl 7,7-dimethyloctanoate

C14H28O2 — CID 118937193

IUPAC2-methylpropyl 7,7-dimethyloctanoate
SMILESCC(C)COC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C14H28O2/c1-12(2)11-16-13(15)9-7-6-8-10-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyHYZPXSFTRQFXBI-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds7

About 2-methylpropyl 7,7-dimethyloctanoate

2-methylpropyl 7,7-dimethyloctanoate (PubChem CID 118937193) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methylpropyl 7,7-dimethyloctanoate.

Molecular Properties

Compound Name2-methylpropyl 7,7-dimethyloctanoate
PubChem CID118937193
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-methylpropyl 7,7-dimethyloctanoate
SMILESCC(C)COC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C14H28O2/c1-12(2)11-16-13(15)9-7-6-8-10-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyHYZPXSFTRQFXBI-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 7,7-dimethyloctanoate 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

6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
amino 7,7-dimethyloctanoate
CID 156697995
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
2-(7,7-dimethyloctanoyloxy)acetic acid
CID 159639986
2-methylpropyl 6-(methylamino)hexanoate
CID 135294168
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
2-methylpropyl 5-methoxypentanoate
CID 134561762
decyl 6,6-dimethylheptanoate
CID 141285002
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
CID 162111833
CID 162111833

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 7,7-dimethyloctanoate?
The IUPAC name of 2-methylpropyl 7,7-dimethyloctanoate (CID 118937193) is 2-methylpropyl 7,7-dimethyloctanoate.
What is the SMILES notation for 2-methylpropyl 7,7-dimethyloctanoate?
The canonical SMILES for 2-methylpropyl 7,7-dimethyloctanoate is CC(C)COC(=O)CCCCCC(C)(C)C.
What is the InChIKey of 2-methylpropyl 7,7-dimethyloctanoate?
The InChIKey is HYZPXSFTRQFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-12(2)11-16-13(15)9-7-6-8-10-14(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 2-methylpropyl 7,7-dimethyloctanoate?
2-methylpropyl 7,7-dimethyloctanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7,7-dimethyloctanoate is sourced from PubChem (CID 118937193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).