(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid

C12H20O2 — CID 67805353

IUPAC(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
SMILESCC1CCCC(C)(C)C1/C=C/C(=O)O
InChIInChI=1S/C12H20O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7,9-10H,4-5,8H2,1-3H3,(H,13,14)/b7-6+
InChIKeyNBWTZUVCCSKLLZ-VOTSOKGWSA-N
MW196.29 g/mol
LogP3.09
Rot. Bonds2

About (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid

(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid (PubChem CID 67805353) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
PubChem CID67805353
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
SMILESCC1CCCC(C)(C)C1/C=C/C(=O)O
InChIInChI=1S/C12H20O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7,9-10H,4-5,8H2,1-3H3,(H,13,14)/b7-6+
InChIKeyNBWTZUVCCSKLLZ-VOTSOKGWSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.09
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

4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 87083563
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922
3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-ol
CID 57284147
tert-butyl 4-[3-[(1S,6S)-2,2,6-trimethylcyclohexyl]prop-2-enoyl]piperazine-1-carboxylate
CID 123315362
(E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one
CID 138677453
[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate
CID 173303568
(4E,7Z)-6-methyl-8-[(1R,6R)-2,2,6-trimethylcyclohexyl]octa-4,7-dien-2-one
CID 172675316
(E)-1-[(1R,6R)-2,2,6-trimethylcyclohexyl]hex-1-en-3-ol
CID 100994449
1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 69302793
(E)-1-[(6R)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 59112891
(Z)-3-(2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 154493247

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid (CID 67805353) is (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid is CC1CCCC(C)(C)C1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid?
The InChIKey is NBWTZUVCCSKLLZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7,9-10H,4-5,8H2,1-3H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid?
(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 67805353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).