3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol

C42H54O2 — CID 157231949

IUPAC3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol
SMILESCCCc1cc(CCC)cc(CCc2cccc(C=O)c2)c1.CCCc1cc(CCC)cc(CCc2cccc(CO)c2)c1
InChIInChI=1S/C21H28O.C21H26O/c2*1-3-6-18-13-19(7-4-2)15-20(14-18)11-10-17-8-5-9-21(12-17)16-22/h5,8-9,12-15,22H,3-4,6-7,10-11,16H2,1-2H3;5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3
InChIKeyAUFAGVZKSCFTGB-UHFFFAOYSA-N
MW590.89 g/mol
LogP10.06
Rot. Bonds16

About 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol

3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol (PubChem CID 157231949) has the molecular formula C42H54O2 and a molecular weight of 590.89 g/mol. Its IUPAC name is 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol.

Molecular Properties

Compound Name3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol
PubChem CID157231949
Molecular FormulaC42H54O2
Molecular Weight590.89 g/mol
Exact Mass590.41
IUPAC Name3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol
SMILESCCCc1cc(CCC)cc(CCc2cccc(C=O)c2)c1.CCCc1cc(CCC)cc(CCc2cccc(CO)c2)c1
InChIInChI=1S/C21H28O.C21H26O/c2*1-3-6-18-13-19(7-4-2)15-20(14-18)11-10-17-8-5-9-21(12-17)16-22/h5,8-9,12-15,22H,3-4,6-7,10-11,16H2,1-2H3;5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3
InChIKeyAUFAGVZKSCFTGB-UHFFFAOYSA-N
XLogP10.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol?
The IUPAC name of 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol (CID 157231949) is 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol.
What is the SMILES notation for 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol?
The canonical SMILES for 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol is CCCc1cc(CCC)cc(CCc2cccc(C=O)c2)c1.CCCc1cc(CCC)cc(CCc2cccc(CO)c2)c1.
What is the InChIKey of 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol?
The InChIKey is AUFAGVZKSCFTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O.C21H26O/c2*1-3-6-18-13-19(7-4-2)15-20(14-18)11-10-17-8-5-9-21(12-17)16-22/h5,8-9,12-15,22H,3-4,6-7,10-11,16H2,1-2H3;5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol?
3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol has a molecular weight of 590.89 g/mol, XLogP of 10.06, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol is sourced from PubChem (CID 157231949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).