benzaldehyde;ethane;ethylbenzene

C19H28O — CID 161150062

IUPACbenzaldehyde;ethane;ethylbenzene
SMILESCC.CC.CCc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C8H10.C7H6O.2C2H6/c1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;2*1-2/h3-7H,2H2,1H3;1-6H;2*1-2H3
InChIKeyUOODZWBWBCLPIA-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.80
Rot. Bonds2

About benzaldehyde;ethane;ethylbenzene

benzaldehyde;ethane;ethylbenzene (PubChem CID 161150062) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is benzaldehyde;ethane;ethylbenzene.

Molecular Properties

Compound Namebenzaldehyde;ethane;ethylbenzene
PubChem CID161150062
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Namebenzaldehyde;ethane;ethylbenzene
SMILESCC.CC.CCc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C8H10.C7H6O.2C2H6/c1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;2*1-2/h3-7H,2H2,1H3;1-6H;2*1-2H3
InChIKeyUOODZWBWBCLPIA-UHFFFAOYSA-N
XLogP5.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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benzaldehyde;ethane
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ethane;ethylbenzene
CID 90887003
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ethane;ethylbenzene;propane
CID 91199618
ethylcyclodecapentaene
CID 90861705
benzaldehyde;N-benzylethanamine
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benzaldehyde;formamide
CID 87258384
ethane;ethylbenzene;methanol
CID 90833594
benzaldehyde;methanethiol
CID 142053607
benzaldehyde;phenylmethanol
CID 87934574
sulfanium ethylbenzene
CID 22726309

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;ethane;ethylbenzene?
The IUPAC name of benzaldehyde;ethane;ethylbenzene (CID 161150062) is benzaldehyde;ethane;ethylbenzene.
What is the SMILES notation for benzaldehyde;ethane;ethylbenzene?
The canonical SMILES for benzaldehyde;ethane;ethylbenzene is CC.CC.CCc1ccccc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;ethane;ethylbenzene?
The InChIKey is UOODZWBWBCLPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H6O.2C2H6/c1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;2*1-2/h3-7H,2H2,1H3;1-6H;2*1-2H3.
What are the key properties of benzaldehyde;ethane;ethylbenzene?
benzaldehyde;ethane;ethylbenzene has a molecular weight of 272.43 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;ethane;ethylbenzene is sourced from PubChem (CID 161150062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).