dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate

C18H28O4 — CID 177452576

IUPACdimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C=CCCCCCCCCC1
InChIInChI=1S/C18H28O4/c1-21-16(19)18(17(20)22-2)14-12-10-8-6-4-3-5-7-9-11-13-15-18/h8,12H,3-7,9,11,13-15H2,1-2H3
InChIKeyNJSGJJBWPDSAFC-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.94
Rot. Bonds2

About dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate

dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate (PubChem CID 177452576) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate
PubChem CID177452576
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namedimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C=CCCCCCCCCC1
InChIInChI=1S/C18H28O4/c1-21-16(19)18(17(20)22-2)14-12-10-8-6-4-3-5-7-9-11-13-15-18/h8,12H,3-7,9,11,13-15H2,1-2H3
InChIKeyNJSGJJBWPDSAFC-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.94
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 cyclotetradeca-3,4-diene-1,1-dicarboxylate?
The IUPAC name of dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate (CID 177452576) is dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate?
The canonical SMILES for dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC=C=CCCCCCCCCC1.
What is the InChIKey of dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate?
The InChIKey is NJSGJJBWPDSAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-21-16(19)18(17(20)22-2)14-12-10-8-6-4-3-5-7-9-11-13-15-18/h8,12H,3-7,9,11,13-15H2,1-2H3.
What are the key properties of dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate?
dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 177452576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).