methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate

C19H32O3 — CID 11255298

IUPACmethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate
SMILESCOC(=O)C1CCCCCC/C=C/CCCCCCCC1=O
InChIInChI=1S/C19H32O3/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(17)20/h2-3,17H,4-16H2,1H3/b3-2+
InChIKeyGMXZUKVKSUZYTQ-NSCUHMNNSA-N
MW308.46 g/mol
LogP4.99
Rot. Bonds1

About methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate

methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate (PubChem CID 11255298) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate
PubChem CID11255298
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate
SMILESCOC(=O)C1CCCCCC/C=C/CCCCCCCC1=O
InChIInChI=1S/C19H32O3/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(17)20/h2-3,17H,4-16H2,1H3/b3-2+
InChIKeyGMXZUKVKSUZYTQ-NSCUHMNNSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6433037
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CID 6436561
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CID 6436737
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CID 6438028
CID 6438028
CID 71587487
CID 71587487
CID 91668147
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CID 101761572
CID 101761572
CID 19082
CID 19082
CID 16718441
CID 16718441
CID 57478457
CID 57478457
CID 2700
CID 2700

Frequently Asked Questions

What is the IUPAC name of methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate?
The IUPAC name of methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate (CID 11255298) is methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate.
What is the SMILES notation for methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate?
The canonical SMILES for methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate is COC(=O)C1CCCCCC/C=C/CCCCCCCC1=O.
What is the InChIKey of methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate?
The InChIKey is GMXZUKVKSUZYTQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H32O3/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(17)20/h2-3,17H,4-16H2,1H3/b3-2+.
What are the key properties of methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate?
methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate has a molecular weight of 308.46 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate is sourced from PubChem (CID 11255298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).