2-methylpropyl 2,2-dimethylheptanoate

C13H26O2 — CID 58096950

IUPAC2-methylpropyl 2,2-dimethylheptanoate
SMILESCCCCCC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C13H26O2/c1-6-7-8-9-13(4,5)12(14)15-10-11(2)3/h11H,6-10H2,1-5H3
InChIKeyIMMRIPRKPQGABL-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds7

About 2-methylpropyl 2,2-dimethylheptanoate

2-methylpropyl 2,2-dimethylheptanoate (PubChem CID 58096950) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-methylpropyl 2,2-dimethylheptanoate.

Molecular Properties

Compound Name2-methylpropyl 2,2-dimethylheptanoate
PubChem CID58096950
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-methylpropyl 2,2-dimethylheptanoate
SMILESCCCCCC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C13H26O2/c1-6-7-8-9-13(4,5)12(14)15-10-11(2)3/h11H,6-10H2,1-5H3
InChIKeyIMMRIPRKPQGABL-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 11-amino-2,2,9,9-tetramethylundecanoate
CID 167096428
1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate
CID 126725784
propyl 2,2-dimethylhexadecanoate
CID 57107993
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldecanamide
CID 22596903
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
chloromethyl 2,2-dimethylhexanoate
CID 87893162
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,2-dimethylheptanoate?
The IUPAC name of 2-methylpropyl 2,2-dimethylheptanoate (CID 58096950) is 2-methylpropyl 2,2-dimethylheptanoate.
What is the SMILES notation for 2-methylpropyl 2,2-dimethylheptanoate?
The canonical SMILES for 2-methylpropyl 2,2-dimethylheptanoate is CCCCCC(C)(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2,2-dimethylheptanoate?
The InChIKey is IMMRIPRKPQGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-7-8-9-13(4,5)12(14)15-10-11(2)3/h11H,6-10H2,1-5H3.
What are the key properties of 2-methylpropyl 2,2-dimethylheptanoate?
2-methylpropyl 2,2-dimethylheptanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,2-dimethylheptanoate is sourced from PubChem (CID 58096950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).