2-ethylidene-5,6,6-trimethylhept-3-enoic acid

C12H20O2 — CID 90759385

IUPAC2-ethylidene-5,6,6-trimethylhept-3-enoic acid
SMILESCC=C(C=CC(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C12H20O2/c1-6-10(11(13)14)8-7-9(2)12(3,4)5/h6-9H,1-5H3,(H,13,14)
InChIKeyJULXULYTIVWILP-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.26
Rot. Bonds3

About 2-ethylidene-5,6,6-trimethylhept-3-enoic acid

2-ethylidene-5,6,6-trimethylhept-3-enoic acid (PubChem CID 90759385) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-ethylidene-5,6,6-trimethylhept-3-enoic acid.

Molecular Properties

Compound Name2-ethylidene-5,6,6-trimethylhept-3-enoic acid
PubChem CID90759385
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-ethylidene-5,6,6-trimethylhept-3-enoic acid
SMILESCC=C(C=CC(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C12H20O2/c1-6-10(11(13)14)8-7-9(2)12(3,4)5/h6-9H,1-5H3,(H,13,14)
InChIKeyJULXULYTIVWILP-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.26
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

(2E)-2-ethylidenepent-3-enoic acid
CID 162183190
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
CID 91250506
(E,5R)-5,6,6-trimethylhept-2-en-4-one
CID 134921683
(Z,4E)-7-amino-4-ethylideneoct-5-en-3-one
CID 143381633
(Z,5E)-5-ethylidene-1,1,1-trifluoro-8-methylnon-6-ene-2,4-dione
CID 143087164
(E)-2-(methylboranylidenemethyl)but-2-enoic acid
CID 145178417
(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one
CID 123812244
(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
CID 143046448
2-prop-1-enylbut-2-enedioic acid
CID 57025345
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
tert-butyl-dimethyl-[(E)-3,4,4-trimethylpent-1-enoxy]silane
CID 101149922
4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid
CID 130200412

Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-5,6,6-trimethylhept-3-enoic acid?
The IUPAC name of 2-ethylidene-5,6,6-trimethylhept-3-enoic acid (CID 90759385) is 2-ethylidene-5,6,6-trimethylhept-3-enoic acid.
What is the SMILES notation for 2-ethylidene-5,6,6-trimethylhept-3-enoic acid?
The canonical SMILES for 2-ethylidene-5,6,6-trimethylhept-3-enoic acid is CC=C(C=CC(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-ethylidene-5,6,6-trimethylhept-3-enoic acid?
The InChIKey is JULXULYTIVWILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-10(11(13)14)8-7-9(2)12(3,4)5/h6-9H,1-5H3,(H,13,14).
What are the key properties of 2-ethylidene-5,6,6-trimethylhept-3-enoic acid?
2-ethylidene-5,6,6-trimethylhept-3-enoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-5,6,6-trimethylhept-3-enoic acid is sourced from PubChem (CID 90759385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).