dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate

C15H20O5 — CID 122367448

IUPACdimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC#CCOC/C=C/CCC1
InChIInChI=1S/C15H20O5/c1-18-13(16)15(14(17)19-2)9-5-3-4-7-11-20-12-8-6-10-15/h4,7H,3,5,9-12H2,1-2H3/b7-4+
InChIKeyPBFKBTPYSMQZCU-QPJJXVBHSA-N
MW280.32 g/mol
LogP1.47
Rot. Bonds2

About dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate

dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate (PubChem CID 122367448) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate
PubChem CID122367448
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC#CCOC/C=C/CCC1
InChIInChI=1S/C15H20O5/c1-18-13(16)15(14(17)19-2)9-5-3-4-7-11-20-12-8-6-10-15/h4,7H,3,5,9-12H2,1-2H3/b7-4+
InChIKeyPBFKBTPYSMQZCU-QPJJXVBHSA-N
XLogP1.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl (3S)-3-methoxyoxolane-3-carboxylate
CID 125113070
tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate
CID 92975608
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
tris(cyclodecane-1,1-dicarboxylic acid);cyclodecene;(1Z)-1-methylcyclodecene
CID 173429173
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CID 123472721

Frequently Asked Questions

What is the IUPAC name of dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate?
The IUPAC name of dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate (CID 122367448) is dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate?
The canonical SMILES for dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC#CCOC/C=C/CCC1.
What is the InChIKey of dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate?
The InChIKey is PBFKBTPYSMQZCU-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H20O5/c1-18-13(16)15(14(17)19-2)9-5-3-4-7-11-20-12-8-6-10-15/h4,7H,3,5,9-12H2,1-2H3/b7-4+.
What are the key properties of dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate?
dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (10E)-1-oxacyclododec-10-en-3-yne-6,6-dicarboxylate is sourced from PubChem (CID 122367448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).