11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene

C23H34O — CID 139797204

IUPAC11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
SMILESCC1C(COC(C)(C)C)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C23H34O/c1-11-14-8-15(18(11)10-24-23(2,3)4)22-17-9-16(21(14)22)19-12-5-6-13(7-12)20(17)19/h5-6,11-22H,7-10H2,1-4H3
InChIKeyVMWZLSDLICBNTP-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.02
Rot. Bonds2

About 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene

11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene (PubChem CID 139797204) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene.

Molecular Properties

Compound Name11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
PubChem CID139797204
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
SMILESCC1C(COC(C)(C)C)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C23H34O/c1-11-14-8-15(18(11)10-24-23(2,3)4)22-17-9-16(21(14)22)19-12-5-6-13(7-12)20(17)19/h5-6,11-22H,7-10H2,1-4H3
InChIKeyVMWZLSDLICBNTP-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene?
The IUPAC name of 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene (CID 139797204) is 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene.
What is the SMILES notation for 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene?
The canonical SMILES for 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene is CC1C(COC(C)(C)C)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene?
The InChIKey is VMWZLSDLICBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O/c1-11-14-8-15(18(11)10-24-23(2,3)4)22-17-9-16(21(14)22)19-12-5-6-13(7-12)20(17)19/h5-6,11-22H,7-10H2,1-4H3.
What are the key properties of 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene?
11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene has a molecular weight of 326.52 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-12-[(2-methylpropan-2-yl)oxymethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene is sourced from PubChem (CID 139797204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).