dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate

C15H20O5 — CID 102368822

IUPACdimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1CC1C=CCCC1C=O
InChIInChI=1S/C15H20O5/c1-19-13(17)15(14(18)20-2)8-12(15)7-10-5-3-4-6-11(10)9-16/h3,5,9-12H,4,6-8H2,1-2H3
InChIKeyPHSLCTXCEHWCNV-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.51
Rot. Bonds5

About dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate (PubChem CID 102368822) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate
PubChem CID102368822
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1CC1C=CCCC1C=O
InChIInChI=1S/C15H20O5/c1-19-13(17)15(14(18)20-2)8-12(15)7-10-5-3-4-6-11(10)9-16/h3,5,9-12H,4,6-8H2,1-2H3
InChIKeyPHSLCTXCEHWCNV-UHFFFAOYSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate (CID 102368822) is dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1CC1C=CCCC1C=O.
What is the InChIKey of dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is PHSLCTXCEHWCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-19-13(17)15(14(18)20-2)8-12(15)7-10-5-3-4-6-11(10)9-16/h3,5,9-12H,4,6-8H2,1-2H3.
What are the key properties of dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 102368822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).