diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate

C15H24O4 — CID 138966495

IUPACdiethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCC=C(C)C1
InChIInChI=1S/C15H24O4/c1-4-18-14(16)13(15(17)19-5-2)12-9-7-6-8-11(3)10-12/h8,12-13H,4-7,9-10H2,1-3H3
InChIKeyJNQALZSVSYEAPL-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.87
Rot. Bonds5

About diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate

diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate (PubChem CID 138966495) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate
PubChem CID138966495
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCC=C(C)C1
InChIInChI=1S/C15H24O4/c1-4-18-14(16)13(15(17)19-5-2)12-9-7-6-8-11(3)10-12/h8,12-13H,4-7,9-10H2,1-3H3
InChIKeyJNQALZSVSYEAPL-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 96203
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Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
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Diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
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ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
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Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
diethyl 2-[(Z,2R)-1-oxonon-6-en-2-yl]propanedioate
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Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
dimethyl 2-[(1R)-cyclohex-2-en-1-yl]propanedioate
CID 10867595
Diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
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Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate?
The IUPAC name of diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate (CID 138966495) is diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CCCC=C(C)C1.
What is the InChIKey of diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate?
The InChIKey is JNQALZSVSYEAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-18-14(16)13(15(17)19-5-2)12-9-7-6-8-11(3)10-12/h8,12-13H,4-7,9-10H2,1-3H3.
What are the key properties of diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate?
diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylcyclohept-3-en-1-yl)propanedioate is sourced from PubChem (CID 138966495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).