methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate

C19H28O6 — CID 21364605

IUPACmethyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate
SMILESCOCOc1ccc(OCOC)c(C2C(C(=O)OC)CCC2(C)C)c1
InChIInChI=1S/C19H28O6/c1-19(2)9-8-14(18(20)23-5)17(19)15-10-13(24-11-21-3)6-7-16(15)25-12-22-4/h6-7,10,14,17H,8-9,11-12H2,1-5H3
InChIKeyODCGUAOFMMVEII-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.34
Rot. Bonds8

About methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate

methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate (PubChem CID 21364605) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate
PubChem CID21364605
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Namemethyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate
SMILESCOCOc1ccc(OCOC)c(C2C(C(=O)OC)CCC2(C)C)c1
InChIInChI=1S/C19H28O6/c1-19(2)9-8-14(18(20)23-5)17(19)15-10-13(24-11-21-3)6-7-16(15)25-12-22-4/h6-7,10,14,17H,8-9,11-12H2,1-5H3
InChIKeyODCGUAOFMMVEII-UHFFFAOYSA-N
XLogP3.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate (CID 21364605) is methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate is COCOc1ccc(OCOC)c(C2C(C(=O)OC)CCC2(C)C)c1.
What is the InChIKey of methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate?
The InChIKey is ODCGUAOFMMVEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-19(2)9-8-14(18(20)23-5)17(19)15-10-13(24-11-21-3)6-7-16(15)25-12-22-4/h6-7,10,14,17H,8-9,11-12H2,1-5H3.
What are the key properties of methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate?
methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 21364605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).