methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate

C21H26O3 — CID 19986864

IUPACmethyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(C2=CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C21H26O3/c1-23-20-13-11-18(12-14-20)16-5-3-15(4-6-16)17-7-9-19(10-8-17)21(22)24-2/h3,7,11-14,16,19H,4-6,8-10H2,1-2H3
InChIKeyALMAKKOYJBNHGQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.79
Rot. Bonds4

About methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate

methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 19986864) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
PubChem CID19986864
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Namemethyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(C2=CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C21H26O3/c1-23-20-13-11-18(12-14-20)16-5-3-15(4-6-16)17-7-9-19(10-8-17)21(22)24-2/h3,7,11-14,16,19H,4-6,8-10H2,1-2H3
InChIKeyALMAKKOYJBNHGQ-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986876
methyl 4-fluorocyclohex-3-ene-1-carboxylate
CID 14365666
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 142612409
ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 177244801
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
2-[4-[4-[4-(2-hydroxyethoxy)phenyl]cyclohex-3-en-1-yl]phenoxy]ethanol
CID 67512320
methyl 4-pyrazolo[1,5-a]pyridin-4-ylcyclohex-3-ene-1-carboxylate
CID 135240722
2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
CID 87427174
methyl 4-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 13394768
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate (CID 19986864) is methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=C(C2=CCC(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is ALMAKKOYJBNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-23-20-13-11-18(12-14-20)16-5-3-15(4-6-16)17-7-9-19(10-8-17)21(22)24-2/h3,7,11-14,16,19H,4-6,8-10H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate?
methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 19986864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).