(2E)-2-ethyl-7-methylocta-2,6-dienoic acid

C11H18O2 — CID 88643510

IUPAC(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
SMILESCC/C(=C\CCC=C(C)C)C(=O)O
InChIInChI=1S/C11H18O2/c1-4-10(11(12)13)8-6-5-7-9(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)/b10-8+
InChIKeyZXKUZPRUCRZYMK-CSKARUKUSA-N
MW182.26 g/mol
LogP3.15
Rot. Bonds5

About (2E)-2-ethyl-7-methylocta-2,6-dienoic acid

(2E)-2-ethyl-7-methylocta-2,6-dienoic acid (PubChem CID 88643510) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2E)-2-ethyl-7-methylocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
PubChem CID88643510
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
SMILESCC/C(=C\CCC=C(C)C)C(=O)O
InChIInChI=1S/C11H18O2/c1-4-10(11(12)13)8-6-5-7-9(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)/b10-8+
InChIKeyZXKUZPRUCRZYMK-CSKARUKUSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 173418213
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CID 16655283
(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid
CID 154812445
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(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
CID 142196087
2-butyl-3,7-dimethylocta-2,6-dienoic acid
CID 90775093
2-ethyl-4-propan-2-yloxybut-2-enoic acid
CID 77100581
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
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2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 173450762

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethyl-7-methylocta-2,6-dienoic acid?
The IUPAC name of (2E)-2-ethyl-7-methylocta-2,6-dienoic acid (CID 88643510) is (2E)-2-ethyl-7-methylocta-2,6-dienoic acid.
What is the SMILES notation for (2E)-2-ethyl-7-methylocta-2,6-dienoic acid?
The canonical SMILES for (2E)-2-ethyl-7-methylocta-2,6-dienoic acid is CC/C(=C\CCC=C(C)C)C(=O)O.
What is the InChIKey of (2E)-2-ethyl-7-methylocta-2,6-dienoic acid?
The InChIKey is ZXKUZPRUCRZYMK-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-10(11(12)13)8-6-5-7-9(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)/b10-8+.
What are the key properties of (2E)-2-ethyl-7-methylocta-2,6-dienoic acid?
(2E)-2-ethyl-7-methylocta-2,6-dienoic acid has a molecular weight of 182.26 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethyl-7-methylocta-2,6-dienoic acid is sourced from PubChem (CID 88643510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).