5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde

C17H22O — CID 89332705

IUPAC5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde
SMILESCC1(C)CC2CCCC2(C)c2ccc(C=O)cc21
InChIInChI=1S/C17H22O/c1-16(2)10-13-5-4-8-17(13,3)14-7-6-12(11-18)9-15(14)16/h6-7,9,11,13H,4-5,8,10H2,1-3H3
InChIKeyPBFZLVTWRVWGAF-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.24
Rot. Bonds1

About 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde

5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde (PubChem CID 89332705) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde.

Molecular Properties

Compound Name5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde
PubChem CID89332705
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde
SMILESCC1(C)CC2CCCC2(C)c2ccc(C=O)cc21
InChIInChI=1S/C17H22O/c1-16(2)10-13-5-4-8-17(13,3)14-7-6-12(11-18)9-15(14)16/h6-7,9,11,13H,4-5,8,10H2,1-3H3
InChIKeyPBFZLVTWRVWGAF-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.24
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 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde?
The IUPAC name of 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde (CID 89332705) is 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde.
What is the SMILES notation for 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde?
The canonical SMILES for 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde is CC1(C)CC2CCCC2(C)c2ccc(C=O)cc21.
What is the InChIKey of 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde?
The InChIKey is PBFZLVTWRVWGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-16(2)10-13-5-4-8-17(13,3)14-7-6-12(11-18)9-15(14)16/h6-7,9,11,13H,4-5,8,10H2,1-3H3.
What are the key properties of 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde?
5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde has a molecular weight of 242.36 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde is sourced from PubChem (CID 89332705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).