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

C27H35NO — CID 139797067

IUPAC7-[(2-methylpropan-2-yl)oxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESCC(C)(C)OC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C27H35NO/c1-27(2,3)29-26-18-7-13(19(26)10-28)22-16-9-17(25(18)22)24-15-8-14(23(16)24)20-11-4-5-12(6-11)21(15)20/h4-5,11-26H,6-9H2,1-3H3
InChIKeyMWJRLGLKXFCZRH-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.16
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxy]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)oxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (PubChem CID 139797067) has the molecular formula C27H35NO and a molecular weight of 389.58 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxy]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)oxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
PubChem CID139797067
Molecular FormulaC27H35NO
Molecular Weight389.58 g/mol
Exact Mass389.27
IUPAC Name7-[(2-methylpropan-2-yl)oxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESCC(C)(C)OC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C27H35NO/c1-27(2,3)29-26-18-7-13(19(26)10-28)22-16-9-17(25(18)22)24-15-8-14(23(16)24)20-11-4-5-12(6-11)21(15)20/h4-5,11-26H,6-9H2,1-3H3
InChIKeyMWJRLGLKXFCZRH-UHFFFAOYSA-N
XLogP5.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.16
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 7-[(2-methylpropan-2-yl)oxy]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)oxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (CID 139797067) is 7-[(2-methylpropan-2-yl)oxy]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)oxy]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)oxy]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)OC1C(C#N)C2CC1C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The InChIKey is MWJRLGLKXFCZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO/c1-27(2,3)29-26-18-7-13(19(26)10-28)22-16-9-17(25(18)22)24-15-8-14(23(16)24)20-11-4-5-12(6-11)21(15)20/h4-5,11-26H,6-9H2,1-3H3.
What are the key properties of 7-[(2-methylpropan-2-yl)oxy]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)oxy]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 389.58 g/mol, XLogP of 5.16, 1 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)oxy]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 139797067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).