5-methylheptyl 2,2-dimethylpropanoate

C13H26O2 — CID 174762068

IUPAC5-methylheptyl 2,2-dimethylpropanoate
SMILESCCC(C)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-11(2)9-7-8-10-15-12(14)13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyVMSNERNWXDBKDJ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds6

About 5-methylheptyl 2,2-dimethylpropanoate

5-methylheptyl 2,2-dimethylpropanoate (PubChem CID 174762068) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 5-methylheptyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name5-methylheptyl 2,2-dimethylpropanoate
PubChem CID174762068
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name5-methylheptyl 2,2-dimethylpropanoate
SMILESCCC(C)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-11(2)9-7-8-10-15-12(14)13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyVMSNERNWXDBKDJ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
CID 102031131
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
[(4S)-4-methylhexyl] prop-2-ynoate
CID 101018981
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031

Frequently Asked Questions

What is the IUPAC name of 5-methylheptyl 2,2-dimethylpropanoate?
The IUPAC name of 5-methylheptyl 2,2-dimethylpropanoate (CID 174762068) is 5-methylheptyl 2,2-dimethylpropanoate.
What is the SMILES notation for 5-methylheptyl 2,2-dimethylpropanoate?
The canonical SMILES for 5-methylheptyl 2,2-dimethylpropanoate is CCC(C)CCCCOC(=O)C(C)(C)C.
What is the InChIKey of 5-methylheptyl 2,2-dimethylpropanoate?
The InChIKey is VMSNERNWXDBKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-11(2)9-7-8-10-15-12(14)13(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 5-methylheptyl 2,2-dimethylpropanoate?
5-methylheptyl 2,2-dimethylpropanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylheptyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174762068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).