(E)-3-ethyl-2-methylnon-2-enoate

C12H21O2- — CID 18356641

IUPAC(E)-3-ethyl-2-methylnon-2-enoate
SMILESCCCCCC/C(CC)=C(\C)C(=O)[O-]
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-11(5-2)10(3)12(13)14/h4-9H2,1-3H3,(H,13,14)/p-1/b11-10+
InChIKeyZVAYQRYFPRUYPL-ZHACJKMWSA-M
MW197.30 g/mol
LogP2.43
Rot. Bonds7

About (E)-3-ethyl-2-methylnon-2-enoate

(E)-3-ethyl-2-methylnon-2-enoate (PubChem CID 18356641) has the molecular formula C12H21O2- and a molecular weight of 197.30 g/mol. Its IUPAC name is (E)-3-ethyl-2-methylnon-2-enoate.

Molecular Properties

Compound Name(E)-3-ethyl-2-methylnon-2-enoate
PubChem CID18356641
Molecular FormulaC12H21O2-
Molecular Weight197.30 g/mol
Exact Mass197.15
IUPAC Name(E)-3-ethyl-2-methylnon-2-enoate
SMILESCCCCCC/C(CC)=C(\C)C(=O)[O-]
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-11(5-2)10(3)12(13)14/h4-9H2,1-3H3,(H,13,14)/p-1/b11-10+
InChIKeyZVAYQRYFPRUYPL-ZHACJKMWSA-M
XLogP2.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
disodium;(Z)-2-methyl-3-pentadecylbut-2-enedioate
CID 71508382
butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
octapotassium;octakis(decanoate)
CID 23617120
potassium heptanoate
CID 23681741
potassium decanoate
CID 23688501
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
potassium heptadecanoate
CID 23668524
potassium pentadecanoate
CID 23696764
potassium;sodium;bis(tetradecanoate)
CID 158769581

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-2-methylnon-2-enoate?
The IUPAC name of (E)-3-ethyl-2-methylnon-2-enoate (CID 18356641) is (E)-3-ethyl-2-methylnon-2-enoate.
What is the SMILES notation for (E)-3-ethyl-2-methylnon-2-enoate?
The canonical SMILES for (E)-3-ethyl-2-methylnon-2-enoate is CCCCCC/C(CC)=C(\C)C(=O)[O-].
What is the InChIKey of (E)-3-ethyl-2-methylnon-2-enoate?
The InChIKey is ZVAYQRYFPRUYPL-ZHACJKMWSA-M. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-9-11(5-2)10(3)12(13)14/h4-9H2,1-3H3,(H,13,14)/p-1/b11-10+.
What are the key properties of (E)-3-ethyl-2-methylnon-2-enoate?
(E)-3-ethyl-2-methylnon-2-enoate has a molecular weight of 197.30 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-2-methylnon-2-enoate is sourced from PubChem (CID 18356641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).