pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde

C17H12O — CID 90482137

IUPACpentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
SMILESO=CC12c3ccccc3C3C(c4ccccc41)C32
InChIInChI=1S/C17H12O/c18-9-17-12-7-3-1-5-10(12)14-15(16(14)17)11-6-2-4-8-13(11)17/h1-9,14-16H
InChIKeyMAIJIHLVZUMKDO-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.00
Rot. Bonds1

About pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde

pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde (PubChem CID 90482137) has the molecular formula C17H12O and a molecular weight of 232.28 g/mol. Its IUPAC name is pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde.

Molecular Properties

Compound Namepentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
PubChem CID90482137
Molecular FormulaC17H12O
Molecular Weight232.28 g/mol
Exact Mass232.09
IUPAC Namepentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
SMILESO=CC12c3ccccc3C3C(c4ccccc41)C32
InChIInChI=1S/C17H12O/c18-9-17-12-7-3-1-5-10(12)14-15(16(14)17)11-6-2-4-8-13(11)17/h1-9,14-16H
InChIKeyMAIJIHLVZUMKDO-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde?
The IUPAC name of pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde (CID 90482137) is pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde.
What is the SMILES notation for pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde?
The canonical SMILES for pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde is O=CC12c3ccccc3C3C(c4ccccc41)C32.
What is the InChIKey of pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde?
The InChIKey is MAIJIHLVZUMKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O/c18-9-17-12-7-3-1-5-10(12)14-15(16(14)17)11-6-2-4-8-13(11)17/h1-9,14-16H.
What are the key properties of pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde?
pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde is sourced from PubChem (CID 90482137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).