propanoyl 2-methylhexanoate

C10H18O3 — CID 123237925

IUPACpropanoyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC(=O)CC
InChIInChI=1S/C10H18O3/c1-4-6-7-8(3)10(12)13-9(11)5-2/h8H,4-7H2,1-3H3
InChIKeyHIZNOHBWCJCYJU-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.29
Rot. Bonds5

About propanoyl 2-methylhexanoate

propanoyl 2-methylhexanoate (PubChem CID 123237925) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is propanoyl 2-methylhexanoate.

Molecular Properties

Compound Namepropanoyl 2-methylhexanoate
PubChem CID123237925
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namepropanoyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OC(=O)CC
InChIInChI=1S/C10H18O3/c1-4-6-7-8(3)10(12)13-9(11)5-2/h8H,4-7H2,1-3H3
InChIKeyHIZNOHBWCJCYJU-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylhexanoate
CID 12714009
propanoyl 2-butylheptanoate
CID 146464284
propyl 2-methylhexanoate
CID 15464658
2-methylhexyl propanoate
CID 14933483
sulfanylmethyl 2-methylhexanoate
CID 90235520
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
sodium;hydride;2-methylpentanoyl undecanoate
CID 174060534
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
2-methylhexanamide
CID 2828737
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
hexan-2-yl propanoate
CID 54289868

Frequently Asked Questions

What is the IUPAC name of propanoyl 2-methylhexanoate?
The IUPAC name of propanoyl 2-methylhexanoate (CID 123237925) is propanoyl 2-methylhexanoate.
What is the SMILES notation for propanoyl 2-methylhexanoate?
The canonical SMILES for propanoyl 2-methylhexanoate is CCCCC(C)C(=O)OC(=O)CC.
What is the InChIKey of propanoyl 2-methylhexanoate?
The InChIKey is HIZNOHBWCJCYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-7-8(3)10(12)13-9(11)5-2/h8H,4-7H2,1-3H3.
What are the key properties of propanoyl 2-methylhexanoate?
propanoyl 2-methylhexanoate has a molecular weight of 186.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2-methylhexanoate is sourced from PubChem (CID 123237925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).