dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate

C18H28O4 — CID 10870566

IUPACdimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCCC/C=C/C1=C(CCC)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C18H28O4/c1-5-7-8-9-11-15-13-18(16(19)21-3,17(20)22-4)12-14(15)10-6-2/h9,11H,5-8,10,12-13H2,1-4H3/b11-9+
InChIKeyZIPPIVREIFJVEF-PKNBQFBNSA-N
MW308.42 g/mol
LogP3.96
Rot. Bonds8

About dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10870566) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID10870566
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namedimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCCC/C=C/C1=C(CCC)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C18H28O4/c1-5-7-8-9-11-15-13-18(16(19)21-3,17(20)22-4)12-14(15)10-6-2/h9,11H,5-8,10,12-13H2,1-4H3/b11-9+
InChIKeyZIPPIVREIFJVEF-PKNBQFBNSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.96
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate (CID 10870566) is dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate is CCCC/C=C/C1=C(CCC)CC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is ZIPPIVREIFJVEF-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-7-8-9-11-15-13-18(16(19)21-3,17(20)22-4)12-14(15)10-6-2/h9,11H,5-8,10,12-13H2,1-4H3/b11-9+.
What are the key properties of dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(E)-hex-1-enyl]-4-propylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10870566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).