(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid

C10H16O2 — CID 11309745

IUPAC(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(\C)C(=O)O)CC
InChIInChI=1S/C10H16O2/c1-4-6-9(5-2)7-8(3)10(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)/b8-7+,9-6+
InChIKeyTUFNZWIEBZCSGW-KHHFIZIMSA-N
MW168.24 g/mol
LogP2.76
Rot. Bonds4

About (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid

(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid (PubChem CID 11309745) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
PubChem CID11309745
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(\C)C(=O)O)CC
InChIInChI=1S/C10H16O2/c1-4-6-9(5-2)7-8(3)10(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)/b8-7+,9-6+
InChIKeyTUFNZWIEBZCSGW-KHHFIZIMSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 158703292
CID 158703292
4-benzylidene-2-methylhex-2-enoic acid
CID 126650442
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
methanediimine;bis(2-methylpent-2-enoic acid)
CID 173345731
4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
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CID 20977155
6-hydroxy-2-methylhex-2-enoic acid;2-methylpent-2-enoic acid
CID 173373377
5-ethyl-2-methyl-4-oxohept-2-enoic acid
CID 173318220
acetic acid;azane;(E)-hex-3-en-3-ol
CID 173148729
(2E,4E)-3-bromo-5-chloro-2-[(Z)-1-chlorobut-1-enyl]hexa-2,4-dienoic acid
CID 134396333
5-hydroxy-2-methylpent-2-enoic acid;2-methylpent-2-enoic acid;prop-2-enoic acid
CID 173423992

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid (CID 11309745) is (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid is CC/C=C(/C=C(\C)C(=O)O)CC.
What is the InChIKey of (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid?
The InChIKey is TUFNZWIEBZCSGW-KHHFIZIMSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-9(5-2)7-8(3)10(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)/b8-7+,9-6+.
What are the key properties of (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid?
(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid is sourced from PubChem (CID 11309745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).