dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

C18H26O4 — CID 101219661

IUPACdimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC=C1/C=C/CCCCC
InChIInChI=1S/C18H26O4/c1-5-6-7-8-9-10-15-11-12-18(13-14(15)2,16(19)21-3)17(20)22-4/h9-11H,2,5-8,12-13H2,1,3-4H3/b10-9+
InChIKeyRTUHVYOGOCYUNU-MDZDMXLPSA-N
MW306.40 g/mol
LogP3.73
Rot. Bonds7

About dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 101219661) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID101219661
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC=C1/C=C/CCCCC
InChIInChI=1S/C18H26O4/c1-5-6-7-8-9-10-15-11-12-18(13-14(15)2,16(19)21-3)17(20)22-4/h9-11H,2,5-8,12-13H2,1,3-4H3/b10-9+
InChIKeyRTUHVYOGOCYUNU-MDZDMXLPSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate with MolForge

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Related Compounds

3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
CID 100881
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 10914146
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
Diethyl 4-ethenyl-5-methyl-3-methylidenecyclohept-4-ene-1,1-dicarboxylate
CID 11709095
Diethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11817979
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
Dimethyl 3-methyl-4-methylidenecyclopent-2-ene-1,1-dicarboxylate
CID 21670622

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (CID 101219661) is dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CC=C1/C=C/CCCCC.
What is the InChIKey of dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is RTUHVYOGOCYUNU-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-6-7-8-9-10-15-11-12-18(13-14(15)2,16(19)21-3)17(20)22-4/h9-11H,2,5-8,12-13H2,1,3-4H3/b10-9+.
What are the key properties of dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(E)-hept-1-enyl]-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101219661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).