(1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate

C19H24O3 — CID 158936368

IUPAC(1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
SMILESCC1(OC(=O)C2CC3CC2C2C4CC(C5OC45)C32)C=CCC1
InChIInChI=1S/C19H24O3/c1-19(4-2-3-5-19)22-18(20)11-7-9-6-10(11)15-13-8-12(14(9)15)16-17(13)21-16/h2,4,9-17H,3,5-8H2,1H3
InChIKeyHLAQAIYTRAORJL-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.94
Rot. Bonds2

About (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate

(1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate (PubChem CID 158936368) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
PubChem CID158936368
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
SMILESCC1(OC(=O)C2CC3CC2C2C4CC(C5OC45)C32)C=CCC1
InChIInChI=1S/C19H24O3/c1-19(4-2-3-5-19)22-18(20)11-7-9-6-10(11)15-13-8-12(14(9)15)16-17(13)21-16/h2,4,9-17H,3,5-8H2,1H3
InChIKeyHLAQAIYTRAORJL-UHFFFAOYSA-N
XLogP2.94
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate?
The IUPAC name of (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate (CID 158936368) is (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate.
What is the SMILES notation for (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate?
The canonical SMILES for (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate is CC1(OC(=O)C2CC3CC2C2C4CC(C5OC45)C32)C=CCC1.
What is the InChIKey of (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate?
The InChIKey is HLAQAIYTRAORJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-19(4-2-3-5-19)22-18(20)11-7-9-6-10(11)15-13-8-12(14(9)15)16-17(13)21-16/h2,4,9-17H,3,5-8H2,1H3.
What are the key properties of (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate?
(1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate is sourced from PubChem (CID 158936368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).