methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate

C19H24O2 — CID 86583768

IUPACmethyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate
SMILESCOC(=O)C1CC2CC1C1C3=C4C5CCC(C5)C4C(C3)C21
InChIInChI=1S/C19H24O2/c1-21-19(20)12-6-10-5-11(12)18-14-7-13(17(10)18)15-8-2-3-9(4-8)16(14)15/h8-13,15,17-18H,2-7H2,1H3
InChIKeyQBGPJQRXFVEYOK-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.42
Rot. Bonds1

About methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate

methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate (PubChem CID 86583768) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate
PubChem CID86583768
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namemethyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate
SMILESCOC(=O)C1CC2CC1C1C3=C4C5CCC(C5)C4C(C3)C21
InChIInChI=1S/C19H24O2/c1-21-19(20)12-6-10-5-11(12)18-14-7-13(17(10)18)15-8-2-3-9(4-8)16(14)15/h8-13,15,17-18H,2-7H2,1H3
InChIKeyQBGPJQRXFVEYOK-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate?
The IUPAC name of methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate (CID 86583768) is methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate.
What is the SMILES notation for methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate?
The canonical SMILES for methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate is COC(=O)C1CC2CC1C1C3=C4C5CCC(C5)C4C(C3)C21.
What is the InChIKey of methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate?
The InChIKey is QBGPJQRXFVEYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-21-19(20)12-6-10-5-11(12)18-14-7-13(17(10)18)15-8-2-3-9(4-8)16(14)15/h8-13,15,17-18H,2-7H2,1H3.
What are the key properties of methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate?
methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-1(14)-ene-4-carboxylate is sourced from PubChem (CID 86583768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).