7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile

C28H37NO — CID 139797093

IUPAC7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESCC(C)(C)OCC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C28H37NO/c1-28(2,3)30-11-21-15-7-14(20(21)10-29)24-18-9-19(25(15)24)27-17-8-16(26(18)27)22-12-4-5-13(6-12)23(17)22/h4-5,12-27H,6-9,11H2,1-3H3
InChIKeyAKMGKNMEIPDZPN-UHFFFAOYSA-N
MW403.61 g/mol
LogP5.41
Rot. Bonds2

About 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile

7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (PubChem CID 139797093) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
PubChem CID139797093
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESCC(C)(C)OCC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C28H37NO/c1-28(2,3)30-11-21-15-7-14(20(21)10-29)24-18-9-19(25(15)24)27-17-8-16(26(18)27)22-12-4-5-13(6-12)23(17)22/h4-5,12-27H,6-9,11H2,1-3H3
InChIKeyAKMGKNMEIPDZPN-UHFFFAOYSA-N
XLogP5.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.41
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'}

Analyze 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (CID 139797093) is 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile is CC(C)(C)OCC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The InChIKey is AKMGKNMEIPDZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO/c1-28(2,3)30-11-21-15-7-14(20(21)10-29)24-18-9-19(25(15)24)27-17-8-16(26(18)27)22-12-4-5-13(6-12)23(17)22/h4-5,12-27H,6-9,11H2,1-3H3.
What are the key properties of 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile has a molecular weight of 403.61 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxymethyl]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile is sourced from PubChem (CID 139797093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).