5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile

C23H31NO — CID 139797079

IUPAC5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESCC(C)(C)OCC1C(C#N)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C23H31NO/c1-23(2,3)25-10-18-14-7-13(17(18)9-24)21-15-8-16(22(14)21)20-12-5-4-11(6-12)19(15)20/h4-5,11-22H,6-8,10H2,1-3H3
InChIKeyMOEUJNCTLOVFBT-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.53
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile

5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (PubChem CID 139797079) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
PubChem CID139797079
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESCC(C)(C)OCC1C(C#N)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C23H31NO/c1-23(2,3)25-10-18-14-7-13(17(18)9-24)21-15-8-16(22(14)21)20-12-5-4-11(6-12)19(15)20/h4-5,11-22H,6-8,10H2,1-3H3
InChIKeyMOEUJNCTLOVFBT-UHFFFAOYSA-N
XLogP4.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.53
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 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (CID 139797079) is 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is CC(C)(C)OCC1C(C#N)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The InChIKey is MOEUJNCTLOVFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-23(2,3)25-10-18-14-7-13(17(18)9-24)21-15-8-16(22(14)21)20-12-5-4-11(6-12)19(15)20/h4-5,11-22H,6-8,10H2,1-3H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile has a molecular weight of 337.51 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is sourced from PubChem (CID 139797079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).