ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate

C17H22O5 — CID 156762729

IUPACethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(c2ccc(OC)c(C=O)c2)CC1
InChIInChI=1S/C17H22O5/c1-3-22-16(19)12-6-8-17(20,9-7-12)14-4-5-15(21-2)13(10-14)11-18/h4-5,10-12,20H,3,6-9H2,1-2H3
InChIKeyXMDPOSHGWQBHLW-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate

ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 156762729) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID156762729
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(c2ccc(OC)c(C=O)c2)CC1
InChIInChI=1S/C17H22O5/c1-3-22-16(19)12-6-8-17(20,9-7-12)14-4-5-15(21-2)13(10-14)11-18/h4-5,10-12,20H,3,6-9H2,1-2H3
InChIKeyXMDPOSHGWQBHLW-UHFFFAOYSA-N
XLogP2.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate (CID 156762729) is ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(c2ccc(OC)c(C=O)c2)CC1.
What is the InChIKey of ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is XMDPOSHGWQBHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-3-22-16(19)12-6-8-17(20,9-7-12)14-4-5-15(21-2)13(10-14)11-18/h4-5,10-12,20H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 156762729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).