(E)-6-ethoxy-2-methylhex-2-enoic acid

C9H16O3 — CID 87120210

IUPAC(E)-6-ethoxy-2-methylhex-2-enoic acid
SMILESCCOCCC/C=C(\C)C(=O)O
InChIInChI=1S/C9H16O3/c1-3-12-7-5-4-6-8(2)9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/b8-6+
InChIKeyQXGZQHKWOCWIOO-SOFGYWHQSA-N
MW172.22 g/mol
LogP1.83
Rot. Bonds6

About (E)-6-ethoxy-2-methylhex-2-enoic acid

(E)-6-ethoxy-2-methylhex-2-enoic acid (PubChem CID 87120210) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-6-ethoxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-ethoxy-2-methylhex-2-enoic acid
PubChem CID87120210
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-6-ethoxy-2-methylhex-2-enoic acid
SMILESCCOCCC/C=C(\C)C(=O)O
InChIInChI=1S/C9H16O3/c1-3-12-7-5-4-6-8(2)9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/b8-6+
InChIKeyQXGZQHKWOCWIOO-SOFGYWHQSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
CID 91086450
2-methyl-7-propoxyhept-2-enoic acid
CID 123969455
2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methyl-5-pent-4-enoxypent-2-enoic acid
CID 90804613
2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
CID 56997764
5-ethoxy-2-methylpent-2-enoic acid;ethyl 2-methylprop-2-enoate
CID 159729985
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211

Frequently Asked Questions

What is the IUPAC name of (E)-6-ethoxy-2-methylhex-2-enoic acid?
The IUPAC name of (E)-6-ethoxy-2-methylhex-2-enoic acid (CID 87120210) is (E)-6-ethoxy-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-6-ethoxy-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-6-ethoxy-2-methylhex-2-enoic acid is CCOCCC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-6-ethoxy-2-methylhex-2-enoic acid?
The InChIKey is QXGZQHKWOCWIOO-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-12-7-5-4-6-8(2)9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/b8-6+.
What are the key properties of (E)-6-ethoxy-2-methylhex-2-enoic acid?
(E)-6-ethoxy-2-methylhex-2-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethoxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 87120210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).