dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate

C18H22O5 — CID 74072320

IUPACdimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC1C(OC)c1ccccc1
InChIInChI=1S/C18H22O5/c1-12-10-18(16(19)22-3,17(20)23-4)11-14(12)15(21-2)13-8-6-5-7-9-13/h5-9,14-15H,1,10-11H2,2-4H3
InChIKeyZVNYWKOEOLVCEA-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.67
Rot. Bonds5

About dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate

dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 74072320) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID74072320
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namedimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC1C(OC)c1ccccc1
InChIInChI=1S/C18H22O5/c1-12-10-18(16(19)22-3,17(20)23-4)11-14(12)15(21-2)13-8-6-5-7-9-13/h5-9,14-15H,1,10-11H2,2-4H3
InChIKeyZVNYWKOEOLVCEA-UHFFFAOYSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 185056
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
(2S,3S)-3-Benzoyloxy-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297304
(2R,3S)-3-Benzoyloxy-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297322
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone
CID 139189248
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone
CID 139189249
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Cyclohexanepropanoicacid, 1-(ethoxycarbonyl)-2-oxo-, phenylmethyl ester
CID 240484
Ethyl 2-oxo-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 317451
14-Phenyl-13-oxadispiro[4.1.4.3]tetradecane-6,12-dione
CID 2941512

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 74072320) is dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CC1C(OC)c1ccccc1.
What is the InChIKey of dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is ZVNYWKOEOLVCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-12-10-18(16(19)22-3,17(20)23-4)11-14(12)15(21-2)13-8-6-5-7-9-13/h5-9,14-15H,1,10-11H2,2-4H3.
What are the key properties of dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 74072320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).