2,3-dioctylbenzaldehyde

C23H38O — CID 175319778

IUPAC2,3-dioctylbenzaldehyde
SMILESCCCCCCCCc1cccc(C=O)c1CCCCCCCC
InChIInChI=1S/C23H38O/c1-3-5-7-9-11-13-16-21-17-15-18-22(20-24)23(21)19-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19H2,1-2H3
InChIKeyLGHCQPZHYHMUFK-UHFFFAOYSA-N
MW330.56 g/mol
LogP7.31
Rot. Bonds15

About 2,3-dioctylbenzaldehyde

2,3-dioctylbenzaldehyde (PubChem CID 175319778) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is 2,3-dioctylbenzaldehyde.

Molecular Properties

Compound Name2,3-dioctylbenzaldehyde
PubChem CID175319778
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name2,3-dioctylbenzaldehyde
SMILESCCCCCCCCc1cccc(C=O)c1CCCCCCCC
InChIInChI=1S/C23H38O/c1-3-5-7-9-11-13-16-21-17-15-18-22(20-24)23(21)19-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19H2,1-2H3
InChIKeyLGHCQPZHYHMUFK-UHFFFAOYSA-N
XLogP7.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-3-hydroxybenzaldehyde
CID 141168439
CID 173140007
CID 173140007
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,3-dioctyl-2-propylbenzene
CID 90707443
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctylbenzaldehyde?
The IUPAC name of 2,3-dioctylbenzaldehyde (CID 175319778) is 2,3-dioctylbenzaldehyde.
What is the SMILES notation for 2,3-dioctylbenzaldehyde?
The canonical SMILES for 2,3-dioctylbenzaldehyde is CCCCCCCCc1cccc(C=O)c1CCCCCCCC.
What is the InChIKey of 2,3-dioctylbenzaldehyde?
The InChIKey is LGHCQPZHYHMUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O/c1-3-5-7-9-11-13-16-21-17-15-18-22(20-24)23(21)19-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19H2,1-2H3.
What are the key properties of 2,3-dioctylbenzaldehyde?
2,3-dioctylbenzaldehyde has a molecular weight of 330.56 g/mol, XLogP of 7.31, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctylbenzaldehyde is sourced from PubChem (CID 175319778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).