2-methylhexyl propanoate

C10H20O2 — CID 14933483

IUPAC2-methylhexyl propanoate
SMILESCCCCC(C)COC(=O)CC
InChIInChI=1S/C10H20O2/c1-4-6-7-9(3)8-12-10(11)5-2/h9H,4-8H2,1-3H3
InChIKeyPNRJMOBQZXQTGB-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds6

About 2-methylhexyl propanoate

2-methylhexyl propanoate (PubChem CID 14933483) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-methylhexyl propanoate.

Molecular Properties

Compound Name2-methylhexyl propanoate
PubChem CID14933483
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-methylhexyl propanoate
SMILESCCCCC(C)COC(=O)CC
InChIInChI=1S/C10H20O2/c1-4-6-7-9(3)8-12-10(11)5-2/h9H,4-8H2,1-3H3
InChIKeyPNRJMOBQZXQTGB-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-methylnonyl) butanedioate
CID 87342717
2-methylundecyl undecanoate
CID 71429255
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-methylhexyl 3-ethoxypropanoate
CID 134561556
bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
CID 175563322
2-methylhex-5-enyl propanoate
CID 139914758
hexan-2-yl propanoate
CID 54289868
bis(2-methylpentyl) heptanedioate
CID 91718408
2-decyltetradecyl propanoate
CID 160958817
propanoyl 2-methylhexanoate
CID 123237925
2,7-dimethyloctyl butanoate
CID 3024201
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158

Frequently Asked Questions

What is the IUPAC name of 2-methylhexyl propanoate?
The IUPAC name of 2-methylhexyl propanoate (CID 14933483) is 2-methylhexyl propanoate.
What is the SMILES notation for 2-methylhexyl propanoate?
The canonical SMILES for 2-methylhexyl propanoate is CCCCC(C)COC(=O)CC.
What is the InChIKey of 2-methylhexyl propanoate?
The InChIKey is PNRJMOBQZXQTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-6-7-9(3)8-12-10(11)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 2-methylhexyl propanoate?
2-methylhexyl propanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexyl propanoate is sourced from PubChem (CID 14933483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).