(2E)-2-tert-butylhepta-2,6-dienoic acid

C11H18O2 — CID 87141067

IUPAC(2E)-2-tert-butylhepta-2,6-dienoic acid
SMILESC=CCC/C=C(/C(=O)O)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-5-6-7-8-9(10(12)13)11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,13)/b9-8-
InChIKeyFIGNUKUGGZCTFR-HJWRWDBZSA-N
MW182.26 g/mol
LogP3.01
Rot. Bonds4

About (2E)-2-tert-butylhepta-2,6-dienoic acid

(2E)-2-tert-butylhepta-2,6-dienoic acid (PubChem CID 87141067) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2E)-2-tert-butylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-2-tert-butylhepta-2,6-dienoic acid
PubChem CID87141067
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2E)-2-tert-butylhepta-2,6-dienoic acid
SMILESC=CCC/C=C(/C(=O)O)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-5-6-7-8-9(10(12)13)11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,13)/b9-8-
InChIKeyFIGNUKUGGZCTFR-HJWRWDBZSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-tert-butylhepta-2,6-dienoic acid?
The IUPAC name of (2E)-2-tert-butylhepta-2,6-dienoic acid (CID 87141067) is (2E)-2-tert-butylhepta-2,6-dienoic acid.
What is the SMILES notation for (2E)-2-tert-butylhepta-2,6-dienoic acid?
The canonical SMILES for (2E)-2-tert-butylhepta-2,6-dienoic acid is C=CCC/C=C(/C(=O)O)C(C)(C)C.
What is the InChIKey of (2E)-2-tert-butylhepta-2,6-dienoic acid?
The InChIKey is FIGNUKUGGZCTFR-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-6-7-8-9(10(12)13)11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,13)/b9-8-.
What are the key properties of (2E)-2-tert-butylhepta-2,6-dienoic acid?
(2E)-2-tert-butylhepta-2,6-dienoic acid has a molecular weight of 182.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-tert-butylhepta-2,6-dienoic acid is sourced from PubChem (CID 87141067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).