acetic acid;ethyl 2-methyldecanoate

C15H30O4 — CID 175237590

IUPACacetic acid;ethyl 2-methyldecanoate
SMILESCC(=O)O.CCCCCCCCC(C)C(=O)OCC
InChIInChI=1S/C13H26O2.C2H4O2/c1-4-6-7-8-9-10-11-12(3)13(14)15-5-2;1-2(3)4/h12H,4-11H2,1-3H3;1H3,(H,3,4)
InChIKeyTWIBZQQJKLFXLS-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.03
Rot. Bonds9

About acetic acid;ethyl 2-methyldecanoate

acetic acid;ethyl 2-methyldecanoate (PubChem CID 175237590) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is acetic acid;ethyl 2-methyldecanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-methyldecanoate
PubChem CID175237590
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Nameacetic acid;ethyl 2-methyldecanoate
SMILESCC(=O)O.CCCCCCCCC(C)C(=O)OCC
InChIInChI=1S/C13H26O2.C2H4O2/c1-4-6-7-8-9-10-11-12(3)13(14)15-5-2;1-2(3)4/h12H,4-11H2,1-3H3;1H3,(H,3,4)
InChIKeyTWIBZQQJKLFXLS-UHFFFAOYSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylhexanoate
CID 12714009
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate
CID 138729147

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-methyldecanoate?
The IUPAC name of acetic acid;ethyl 2-methyldecanoate (CID 175237590) is acetic acid;ethyl 2-methyldecanoate.
What is the SMILES notation for acetic acid;ethyl 2-methyldecanoate?
The canonical SMILES for acetic acid;ethyl 2-methyldecanoate is CC(=O)O.CCCCCCCCC(C)C(=O)OCC.
What is the InChIKey of acetic acid;ethyl 2-methyldecanoate?
The InChIKey is TWIBZQQJKLFXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C2H4O2/c1-4-6-7-8-9-10-11-12(3)13(14)15-5-2;1-2(3)4/h12H,4-11H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-methyldecanoate?
acetic acid;ethyl 2-methyldecanoate has a molecular weight of 274.40 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-methyldecanoate is sourced from PubChem (CID 175237590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).