dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate

C17H26O4 — CID 138965830

IUPACdimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate
SMILESC=C(CCC=C(C)C)C1CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C17H26O4/c1-12(2)7-6-8-13(3)14-9-10-17(11-14,15(18)20-4)16(19)21-5/h7,14H,3,6,8-11H2,1-2,4-5H3
InChIKeyWYKVOFIRPBDNLX-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.42
Rot. Bonds6

About dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate

dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate (PubChem CID 138965830) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate
PubChem CID138965830
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namedimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate
SMILESC=C(CCC=C(C)C)C1CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C17H26O4/c1-12(2)7-6-8-13(3)14-9-10-17(11-14,15(18)20-4)16(19)21-5/h7,14H,3,6,8-11H2,1-2,4-5H3
InChIKeyWYKVOFIRPBDNLX-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate (CID 138965830) is dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate is C=C(CCC=C(C)C)C1CCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate?
The InChIKey is WYKVOFIRPBDNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-12(2)7-6-8-13(3)14-9-10-17(11-14,15(18)20-4)16(19)21-5/h7,14H,3,6,8-11H2,1-2,4-5H3.
What are the key properties of dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate?
dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(6-methylhepta-1,5-dien-2-yl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 138965830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).