dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate

C17H24O4 — CID 16679746

IUPACdimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC(=C(C)C)C(=C(C)C)CC1
InChIInChI=1S/C17H24O4/c1-11(2)13-7-9-17(15(18)20-5,16(19)21-6)10-8-14(13)12(3)4/h7,9H,8,10H2,1-6H3
InChIKeyDCTSYHPUGVYYMM-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.34
Rot. Bonds2

About dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate

dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate (PubChem CID 16679746) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate
PubChem CID16679746
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC(=C(C)C)C(=C(C)C)CC1
InChIInChI=1S/C17H24O4/c1-11(2)13-7-9-17(15(18)20-5,16(19)21-6)10-8-14(13)12(3)4/h7,9H,8,10H2,1-6H3
InChIKeyDCTSYHPUGVYYMM-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate (CID 16679746) is dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=CC(=C(C)C)C(=C(C)C)CC1.
What is the InChIKey of dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate?
The InChIKey is DCTSYHPUGVYYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)13-7-9-17(15(18)20-5,16(19)21-6)10-8-14(13)12(3)4/h7,9H,8,10H2,1-6H3.
What are the key properties of dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate?
dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-di(propan-2-ylidene)cyclohept-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 16679746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).