2,3,4-tricyclopentylbenzaldehyde

C22H30O — CID 87124420

IUPAC2,3,4-tricyclopentylbenzaldehyde
SMILESO=Cc1ccc(C2CCCC2)c(C2CCCC2)c1C1CCCC1
InChIInChI=1S/C22H30O/c23-15-19-13-14-20(16-7-1-2-8-16)22(18-11-5-6-12-18)21(19)17-9-3-4-10-17/h13-18H,1-12H2
InChIKeyCDJJCEJCTGUVEQ-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.47
Rot. Bonds4

About 2,3,4-tricyclopentylbenzaldehyde

2,3,4-tricyclopentylbenzaldehyde (PubChem CID 87124420) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 2,3,4-tricyclopentylbenzaldehyde.

Molecular Properties

Compound Name2,3,4-tricyclopentylbenzaldehyde
PubChem CID87124420
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name2,3,4-tricyclopentylbenzaldehyde
SMILESO=Cc1ccc(C2CCCC2)c(C2CCCC2)c1C1CCCC1
InChIInChI=1S/C22H30O/c23-15-19-13-14-20(16-7-1-2-8-16)22(18-11-5-6-12-18)21(19)17-9-3-4-10-17/h13-18H,1-12H2
InChIKeyCDJJCEJCTGUVEQ-UHFFFAOYSA-N
XLogP6.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.47
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 2,3,4-tricyclopentylbenzaldehyde?
The IUPAC name of 2,3,4-tricyclopentylbenzaldehyde (CID 87124420) is 2,3,4-tricyclopentylbenzaldehyde.
What is the SMILES notation for 2,3,4-tricyclopentylbenzaldehyde?
The canonical SMILES for 2,3,4-tricyclopentylbenzaldehyde is O=Cc1ccc(C2CCCC2)c(C2CCCC2)c1C1CCCC1.
What is the InChIKey of 2,3,4-tricyclopentylbenzaldehyde?
The InChIKey is CDJJCEJCTGUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c23-15-19-13-14-20(16-7-1-2-8-16)22(18-11-5-6-12-18)21(19)17-9-3-4-10-17/h13-18H,1-12H2.
What are the key properties of 2,3,4-tricyclopentylbenzaldehyde?
2,3,4-tricyclopentylbenzaldehyde has a molecular weight of 310.48 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tricyclopentylbenzaldehyde is sourced from PubChem (CID 87124420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).