ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate

C12H20O3 — CID 14370540

IUPACethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)9(13)6-7-12(10,3)4/h9,13H,5-7H2,1-4H3
InChIKeyUCXAGQJTCFKDBI-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds2

About ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate

ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate (PubChem CID 14370540) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
PubChem CID14370540
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)9(13)6-7-12(10,3)4/h9,13H,5-7H2,1-4H3
InChIKeyUCXAGQJTCFKDBI-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Lactaronecatorin A
CID 10015003
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
2,6,6-Trimethylcyclohexene-1-carboxylic acid
CID 3013889
Cespitularin O
CID 16083141
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
Crocusatin B
CID 9989926
4-[(2R)-2-(3,3-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 12040221
3-Hydroxy-2,6,6-trimethyl-1-cyclohexenecarboxaldehyde
CID 3017171
Blennin C
CID 14412879
Rehmapicrogenin
CID 15693863
(3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 132009975
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate (CID 14370540) is ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate is CCOC(=O)C1=C(C)C(O)CCC1(C)C.
What is the InChIKey of ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
The InChIKey is UCXAGQJTCFKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-11(14)10-8(2)9(13)6-7-12(10,3)4/h9,13H,5-7H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate?
ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 14370540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).