propyl 2-methylhexanoate

C10H20O2 — CID 15464658

IUPACpropyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCCC
InChIInChI=1S/C10H20O2/c1-4-6-7-9(3)10(11)12-8-5-2/h9H,4-8H2,1-3H3
InChIKeyOAINFPOAKAFTJG-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds6

About propyl 2-methylhexanoate

propyl 2-methylhexanoate (PubChem CID 15464658) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is propyl 2-methylhexanoate.

Molecular Properties

Compound Namepropyl 2-methylhexanoate
PubChem CID15464658
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namepropyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCCC
InChIInChI=1S/C10H20O2/c1-4-6-7-9(3)10(11)12-8-5-2/h9H,4-8H2,1-3H3
InChIKeyOAINFPOAKAFTJG-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

dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
ethyl 2-methylhexanoate
CID 12714009
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
dipropyl 2-methylnonadecanedioate
CID 87117372
sulfanylmethyl 2-methylhexanoate
CID 90235520
5-methylhexyl 2-methylheptanoate
CID 18757740
propyl (2R)-2-methylbutanoate
CID 86306230

Frequently Asked Questions

What is the IUPAC name of propyl 2-methylhexanoate?
The IUPAC name of propyl 2-methylhexanoate (CID 15464658) is propyl 2-methylhexanoate.
What is the SMILES notation for propyl 2-methylhexanoate?
The canonical SMILES for propyl 2-methylhexanoate is CCCCC(C)C(=O)OCCC.
What is the InChIKey of propyl 2-methylhexanoate?
The InChIKey is OAINFPOAKAFTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-6-7-9(3)10(11)12-8-5-2/h9H,4-8H2,1-3H3.
What are the key properties of propyl 2-methylhexanoate?
propyl 2-methylhexanoate 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 propyl 2-methylhexanoate is sourced from PubChem (CID 15464658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).