dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate

C21H28O6 — CID 58237300

IUPACdimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)CC(C(=O)OC)CCC1OCc1ccc(OC)cc1
InChIInChI=1S/C21H28O6/c1-5-12-21(20(23)26-4)13-16(19(22)25-3)8-11-18(21)27-14-15-6-9-17(24-2)10-7-15/h5-7,9-10,16,18H,1,8,11-14H2,2-4H3
InChIKeyPQLNMKYGCZGVED-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.29
Rot. Bonds8

About dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate

dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate (PubChem CID 58237300) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate
PubChem CID58237300
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namedimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)CC(C(=O)OC)CCC1OCc1ccc(OC)cc1
InChIInChI=1S/C21H28O6/c1-5-12-21(20(23)26-4)13-16(19(22)25-3)8-11-18(21)27-14-15-6-9-17(24-2)10-7-15/h5-7,9-10,16,18H,1,8,11-14H2,2-4H3
InChIKeyPQLNMKYGCZGVED-UHFFFAOYSA-N
XLogP3.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxy-6-prop-2-enylpiperidin-2-one
CID 141068643
(1S,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-prop-1-en-2-ylcyclopentane-1-carboxylic acid
CID 132543717
(3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid
CID 170159159
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
(2S,4S,6S)-6-ethenyl-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3,3-dimethyloxane
CID 11974076
methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 171767714
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate (CID 58237300) is dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate is C=CCC1(C(=O)OC)CC(C(=O)OC)CCC1OCc1ccc(OC)cc1.
What is the InChIKey of dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate?
The InChIKey is PQLNMKYGCZGVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-5-12-21(20(23)26-4)13-16(19(22)25-3)8-11-18(21)27-14-15-6-9-17(24-2)10-7-15/h5-7,9-10,16,18H,1,8,11-14H2,2-4H3.
What are the key properties of dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate?
dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 58237300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).