[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate

C21H26O6 — CID 142290202

IUPAC[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)C(O)C1
InChIInChI=1S/C21H26O6/c1-14(2)21(24)26-13-16-6-10-19(18(22)12-16)27-20(23)11-7-15-4-8-17(25-3)9-5-15/h4-5,7-9,11,16,18-19,22H,1,6,10,12-13H2,2-3H3/b11-7+
InChIKeyZQFBYKQZIMNSLE-YRNVUSSQSA-N
MW374.43 g/mol
LogP2.90
Rot. Bonds7

About [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate

[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate (PubChem CID 142290202) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
PubChem CID142290202
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)C(O)C1
InChIInChI=1S/C21H26O6/c1-14(2)21(24)26-13-16-6-10-19(18(22)12-16)27-20(23)11-7-15-4-8-17(25-3)9-5-15/h4-5,7-9,11,16,18-19,22H,1,6,10,12-13H2,2-3H3/b11-7+
InChIKeyZQFBYKQZIMNSLE-YRNVUSSQSA-N
XLogP2.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
CID 158251874
[4-[(Z)-3-[4-[(Z)-3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59360215
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
[4-(2-cyclohexylacetyl)oxy-3-hydroxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290197
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 155283254
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
ethane;[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]phenoxy]methyl 2-methylprop-2-enoate
CID 157092996

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate (CID 142290202) is [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)C(O)C1.
What is the InChIKey of [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate?
The InChIKey is ZQFBYKQZIMNSLE-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H26O6/c1-14(2)21(24)26-13-16-6-10-19(18(22)12-16)27-20(23)11-7-15-4-8-17(25-3)9-5-15/h4-5,7-9,11,16,18-19,22H,1,6,10,12-13H2,2-3H3/b11-7+.
What are the key properties of [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate?
[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate has a molecular weight of 374.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 142290202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).