(E)-3-ethyl-2-methylnon-2-enoic acid

C12H22O2 — CID 3037057

IUPAC(E)-3-ethyl-2-methylnon-2-enoic acid
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)/b11-10+
InChIKeyZVAYQRYFPRUYPL-ZHACJKMWSA-N
MW198.31 g/mol
LogP3.77
Rot. Bonds7

About (E)-3-ethyl-2-methylnon-2-enoic acid

(E)-3-ethyl-2-methylnon-2-enoic acid (PubChem CID 3037057) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-3-ethyl-2-methylnon-2-enoic acid.

Molecular Properties

Compound Name(E)-3-ethyl-2-methylnon-2-enoic acid
PubChem CID3037057
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-3-ethyl-2-methylnon-2-enoic acid
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)/b11-10+
InChIKeyZVAYQRYFPRUYPL-ZHACJKMWSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-Cyclopentylidenepropanoic acid
CID 12807238
3-Methyl-2-nonenoic acid
CID 5282667
2-Methyl-3-ethyl-2-nonenoic acid
CID 166192
2-cyclohexylidenepropanoic Acid
CID 2825114
Rubiginosic acid
CID 11149122
2-Hexenoic acid, 3-propyl-
CID 3042130
(Z)-2,3-dimethyl-4-oxopentadec-2-enoic acid
CID 44290861
2-(4-Methylcyclohexylidene)propanoic acid
CID 10877516
2-Cycloheptylidenebutanoic acid
CID 44285454
2-Methyl-2-dodecenoic acid
CID 5282655
2-Methylnonadec-2-enoic acid
CID 56612360
2-Methyltetradeca-2,4-dienoic acid
CID 57126169

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-2-methylnon-2-enoic acid?
The IUPAC name of (E)-3-ethyl-2-methylnon-2-enoic acid (CID 3037057) is (E)-3-ethyl-2-methylnon-2-enoic acid.
What is the SMILES notation for (E)-3-ethyl-2-methylnon-2-enoic acid?
The canonical SMILES for (E)-3-ethyl-2-methylnon-2-enoic acid is CCCCCC/C(CC)=C(\C)C(=O)O.
What is the InChIKey of (E)-3-ethyl-2-methylnon-2-enoic acid?
The InChIKey is ZVAYQRYFPRUYPL-ZHACJKMWSA-N. 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)/b11-10+.
What are the key properties of (E)-3-ethyl-2-methylnon-2-enoic acid?
(E)-3-ethyl-2-methylnon-2-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-2-methylnon-2-enoic acid is sourced from PubChem (CID 3037057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).