(2E)-2-ethylidene-6,6-dimethylheptanoic acid

C11H20O2 — CID 163403748

IUPAC(2E)-2-ethylidene-6,6-dimethylheptanoic acid
SMILESC/C=C(\CCCC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O2/c1-5-9(10(12)13)7-6-8-11(2,3)4/h5H,6-8H2,1-4H3,(H,12,13)/b9-5+
InChIKeyOFRSAFFDCJOVMY-WEVVVXLNSA-N
MW184.28 g/mol
LogP3.23
Rot. Bonds4

About (2E)-2-ethylidene-6,6-dimethylheptanoic acid

(2E)-2-ethylidene-6,6-dimethylheptanoic acid (PubChem CID 163403748) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (2E)-2-ethylidene-6,6-dimethylheptanoic acid.

Molecular Properties

Compound Name(2E)-2-ethylidene-6,6-dimethylheptanoic acid
PubChem CID163403748
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(2E)-2-ethylidene-6,6-dimethylheptanoic acid
SMILESC/C=C(\CCCC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O2/c1-5-9(10(12)13)7-6-8-11(2,3)4/h5H,6-8H2,1-4H3,(H,12,13)/b9-5+
InChIKeyOFRSAFFDCJOVMY-WEVVVXLNSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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acetic acid;(2Z)-2-ethylideneheptanoic acid
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(2E)-7-amino-2-ethylideneheptanoic acid
CID 172696017
acetic acid;2-ethylideneheptanoic acid
CID 161103841
(Z,2E)-2-ethylidenehept-5-enoic acid
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sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid
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N-ethyl-5,5-dimethylhexanamide
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CID 159526990

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-6,6-dimethylheptanoic acid?
The IUPAC name of (2E)-2-ethylidene-6,6-dimethylheptanoic acid (CID 163403748) is (2E)-2-ethylidene-6,6-dimethylheptanoic acid.
What is the SMILES notation for (2E)-2-ethylidene-6,6-dimethylheptanoic acid?
The canonical SMILES for (2E)-2-ethylidene-6,6-dimethylheptanoic acid is C/C=C(\CCCC(C)(C)C)C(=O)O.
What is the InChIKey of (2E)-2-ethylidene-6,6-dimethylheptanoic acid?
The InChIKey is OFRSAFFDCJOVMY-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-9(10(12)13)7-6-8-11(2,3)4/h5H,6-8H2,1-4H3,(H,12,13)/b9-5+.
What are the key properties of (2E)-2-ethylidene-6,6-dimethylheptanoic acid?
(2E)-2-ethylidene-6,6-dimethylheptanoic acid has a molecular weight of 184.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-6,6-dimethylheptanoic acid is sourced from PubChem (CID 163403748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).