(E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid

C19H22O5 — CID 68611169

IUPAC(E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
SMILESC=CCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C19H22O5/c1-2-13-23-16-8-10-17(11-9-16)24-19(22)15-6-3-14(4-7-15)5-12-18(20)21/h2-7,12,16-17H,1,8-11,13H2,(H,20,21)/b12-5+
InChIKeyLIHYSAZFCNSUAU-LFYBBSHMSA-N
MW330.38 g/mol
LogP3.45
Rot. Bonds7

About (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid

(E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid (PubChem CID 68611169) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
PubChem CID68611169
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
SMILESC=CCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C19H22O5/c1-2-13-23-16-8-10-17(11-9-16)24-19(22)15-6-3-14(4-7-15)5-12-18(20)21/h2-7,12,16-17H,1,8-11,13H2,(H,20,21)/b12-5+
InChIKeyLIHYSAZFCNSUAU-LFYBBSHMSA-N
XLogP3.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610970
3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610973
(4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 68612868
(4-but-3-enoxycyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-pent-4-enoxycyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 161387711
(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68611810
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91095480
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
CID 76908802
(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
CID 141222562
cyclopropyl 4-fluorobenzoate
CID 126986458
cyclopropyl 4-hydroxybenzoate
CID 175929910
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid (CID 68611169) is (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid is C=CCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid?
The InChIKey is LIHYSAZFCNSUAU-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H22O5/c1-2-13-23-16-8-10-17(11-9-16)24-19(22)15-6-3-14(4-7-15)5-12-18(20)21/h2-7,12,16-17H,1,8-11,13H2,(H,20,21)/b12-5+.
What are the key properties of (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid?
(E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid has a molecular weight of 330.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 68611169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).