methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate

C19H26O4 — CID 144672046

IUPACmethyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C3CCC(OC)(OC)CC3)cc2)CC1
InChIInChI=1S/C19H26O4/c1-21-17(20)18(12-13-18)16-6-4-14(5-7-16)15-8-10-19(22-2,23-3)11-9-15/h4-7,15H,8-13H2,1-3H3
InChIKeyHZPNDQNMPYXYIY-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.54
Rot. Bonds5

About methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate

methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 144672046) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate
PubChem CID144672046
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C3CCC(OC)(OC)CC3)cc2)CC1
InChIInChI=1S/C19H26O4/c1-21-17(20)18(12-13-18)16-6-4-14(5-7-16)15-8-10-19(22-2,23-3)11-9-15/h4-7,15H,8-13H2,1-3H3
InChIKeyHZPNDQNMPYXYIY-UHFFFAOYSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate (CID 144672046) is methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(C3CCC(OC)(OC)CC3)cc2)CC1.
What is the InChIKey of methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is HZPNDQNMPYXYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-21-17(20)18(12-13-18)16-6-4-14(5-7-16)15-8-10-19(22-2,23-3)11-9-15/h4-7,15H,8-13H2,1-3H3.
What are the key properties of methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4,4-dimethoxycyclohexyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144672046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).