1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate

C15H19O5- — CID 6954487

IUPAC1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCOc1ccc(C2(C(=O)[O-])CCC(O)CC2)cc1OC
InChIInChI=1S/C15H20O5/c1-19-12-4-3-10(9-13(12)20-2)15(14(17)18)7-5-11(16)6-8-15/h3-4,9,11,16H,5-8H2,1-2H3,(H,17,18)/p-1
InChIKeyKISUUKAALJRVIS-UHFFFAOYSA-M
MW279.31 g/mol
LogP0.63
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate

1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 6954487) has the molecular formula C15H19O5- and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID6954487
Molecular FormulaC15H19O5-
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCOc1ccc(C2(C(=O)[O-])CCC(O)CC2)cc1OC
InChIInChI=1S/C15H20O5/c1-19-12-4-3-10(9-13(12)20-2)15(14(17)18)7-5-11(16)6-8-15/h3-4,9,11,16H,5-8H2,1-2H3,(H,17,18)/p-1
InChIKeyKISUUKAALJRVIS-UHFFFAOYSA-M
XLogP0.63
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
1-(4-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410191
1-(3,4-dimethoxyphenyl)-N-(2-methylcyclohexyl)cyclopropane-1-carboxamide
CID 110438036
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117450144
1-(3,4-dimethoxyphenyl)-N-[(3R,4R)-4-hydroxyoxan-3-yl]cyclopentane-1-carboxamide
CID 91791815
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493405
1-(4-methoxy-3-piperidin-3-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117470566
1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopropane-1-carboxylic acid
CID 117490723
4-(1-tert-butylcyclopropyl)-1,2-dimethoxybenzene
CID 58988277
1-(3,4-dimethoxyphenyl)-N-(2-hydroxypropyl)cyclopropane-1-carboxamide
CID 110438039
4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate
CID 3678737
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate (CID 6954487) is 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate is COc1ccc(C2(C(=O)[O-])CCC(O)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is KISUUKAALJRVIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O5/c1-19-12-4-3-10(9-13(12)20-2)15(14(17)18)7-5-11(16)6-8-15/h3-4,9,11,16H,5-8H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 6954487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).