2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid

C22H34O4 — CID 69045635

IUPAC2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1C(C2CCCCC2)C=CC(C2CCCCC2)C1C(=O)O
InChIInChI=1S/C22H34O4/c1-2-26-22(25)20-18(16-11-7-4-8-12-16)14-13-17(19(20)21(23)24)15-9-5-3-6-10-15/h13-20H,2-12H2,1H3,(H,23,24)
InChIKeyHOOUCYYIOSNANO-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.83
Rot. Bonds5

About 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid

2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 69045635) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID69045635
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1C(C2CCCCC2)C=CC(C2CCCCC2)C1C(=O)O
InChIInChI=1S/C22H34O4/c1-2-26-22(25)20-18(16-11-7-4-8-12-16)14-13-17(19(20)21(23)24)15-9-5-3-6-10-15/h13-20H,2-12H2,1H3,(H,23,24)
InChIKeyHOOUCYYIOSNANO-UHFFFAOYSA-N
XLogP4.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
CID 166941552
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 58500776
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 67496280
8-(8-carboxytricyclo[4.2.2.02,5]deca-3,9-diene-7-carbonyl)oxycarbonyltricyclo[4.2.2.02,5]deca-3,9-diene-7-carboxylic acid
CID 21139698
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132

Frequently Asked Questions

What is the IUPAC name of 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 69045635) is 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCOC(=O)C1C(C2CCCCC2)C=CC(C2CCCCC2)C1C(=O)O.
What is the InChIKey of 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HOOUCYYIOSNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-26-22(25)20-18(16-11-7-4-8-12-16)14-13-17(19(20)21(23)24)15-9-5-3-6-10-15/h13-20H,2-12H2,1H3,(H,23,24).
What are the key properties of 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid?
2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 362.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69045635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).