2-methylhexyl 3-ethoxypropanoate

C12H24O3 — CID 134561556

IUPAC2-methylhexyl 3-ethoxypropanoate
SMILESCCCCC(C)COC(=O)CCOCC
InChIInChI=1S/C12H24O3/c1-4-6-7-11(3)10-15-12(13)8-9-14-5-2/h11H,4-10H2,1-3H3
InChIKeyIXTCSEAEEIKXRU-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.78
Rot. Bonds9

About 2-methylhexyl 3-ethoxypropanoate

2-methylhexyl 3-ethoxypropanoate (PubChem CID 134561556) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-methylhexyl 3-ethoxypropanoate.

Molecular Properties

Compound Name2-methylhexyl 3-ethoxypropanoate
PubChem CID134561556
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-methylhexyl 3-ethoxypropanoate
SMILESCCCCC(C)COC(=O)CCOCC
InChIInChI=1S/C12H24O3/c1-4-6-7-11(3)10-15-12(13)8-9-14-5-2/h11H,4-10H2,1-3H3
InChIKeyIXTCSEAEEIKXRU-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylnonyl) butanedioate
CID 87342717
2-methylhexyl propanoate
CID 14933483
2-methylundecyl undecanoate
CID 71429255
bis(2-methylpentyl) heptanedioate
CID 91718408
bis(4-methyloctyl) butanedioate
CID 177339681
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
2,7-dimethyloctyl butanoate
CID 3024201
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
2-methylpropyl 5-ethoxypentanoate
CID 134561758
1-[2-(2-ethoxyethoxy)ethoxy]-2-methylhexane
CID 59128190
3-(3-methylheptoxy)propanamide
CID 166649066

Frequently Asked Questions

What is the IUPAC name of 2-methylhexyl 3-ethoxypropanoate?
The IUPAC name of 2-methylhexyl 3-ethoxypropanoate (CID 134561556) is 2-methylhexyl 3-ethoxypropanoate.
What is the SMILES notation for 2-methylhexyl 3-ethoxypropanoate?
The canonical SMILES for 2-methylhexyl 3-ethoxypropanoate is CCCCC(C)COC(=O)CCOCC.
What is the InChIKey of 2-methylhexyl 3-ethoxypropanoate?
The InChIKey is IXTCSEAEEIKXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-7-11(3)10-15-12(13)8-9-14-5-2/h11H,4-10H2,1-3H3.
What are the key properties of 2-methylhexyl 3-ethoxypropanoate?
2-methylhexyl 3-ethoxypropanoate has a molecular weight of 216.32 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexyl 3-ethoxypropanoate is sourced from PubChem (CID 134561556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).