propan-2-yl 6-methylheptanoate

C11H22O2 — CID 23338189

IUPACpropan-2-yl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OC(C)C
InChIInChI=1S/C11H22O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyWMPQMFFUWJQTFC-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.15
Rot. Bonds6

About propan-2-yl 6-methylheptanoate

propan-2-yl 6-methylheptanoate (PubChem CID 23338189) has the molecular formula C11H22O2 and a molecular weight of 186.30 g/mol. Its IUPAC name is propan-2-yl 6-methylheptanoate.

Molecular Properties

Compound Namepropan-2-yl 6-methylheptanoate
PubChem CID23338189
Molecular FormulaC11H22O2
Molecular Weight186.30 g/mol
Exact Mass186.16
IUPAC Namepropan-2-yl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OC(C)C
InChIInChI=1S/C11H22O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyWMPQMFFUWJQTFC-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.15
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

propan-2-yl 7-methyloctanoate;tetradecanoic acid
CID 174998882
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
1,3-dihydroxypropan-2-yl 6-methylheptanoate
CID 175452103
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
CID 15882461
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469653
amino 6-methylheptanoate
CID 54422100
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
propan-2-yl undecanoate
CID 3016538
methyl 21-methyldocosanoate
CID 14178788

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methylheptanoate?
The IUPAC name of propan-2-yl 6-methylheptanoate (CID 23338189) is propan-2-yl 6-methylheptanoate.
What is the SMILES notation for propan-2-yl 6-methylheptanoate?
The canonical SMILES for propan-2-yl 6-methylheptanoate is CC(C)CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-methylheptanoate?
The InChIKey is WMPQMFFUWJQTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 6-methylheptanoate?
propan-2-yl 6-methylheptanoate has a molecular weight of 186.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methylheptanoate is sourced from PubChem (CID 23338189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).