acetaldehyde;oct-1-en-2-ol;propylbenzene

C19H32O2 — CID 142058386

IUPACacetaldehyde;oct-1-en-2-ol;propylbenzene
SMILESC=C(O)CCCCCC.CC=O.CCCc1ccccc1
InChIInChI=1S/C9H12.C8H16O.C2H4O/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6-7-8(2)9;1-2-3/h3-5,7-8H,2,6H2,1H3;9H,2-7H2,1H3;2H,1H3
InChIKeyLBYALAIIQSCSGS-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.87
Rot. Bonds7

About acetaldehyde;oct-1-en-2-ol;propylbenzene

acetaldehyde;oct-1-en-2-ol;propylbenzene (PubChem CID 142058386) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is acetaldehyde;oct-1-en-2-ol;propylbenzene.

Molecular Properties

Compound Nameacetaldehyde;oct-1-en-2-ol;propylbenzene
PubChem CID142058386
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Nameacetaldehyde;oct-1-en-2-ol;propylbenzene
SMILESC=C(O)CCCCCC.CC=O.CCCc1ccccc1
InChIInChI=1S/C9H12.C8H16O.C2H4O/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6-7-8(2)9;1-2-3/h3-5,7-8H,2,6H2,1H3;9H,2-7H2,1H3;2H,1H3
InChIKeyLBYALAIIQSCSGS-UHFFFAOYSA-N
XLogP5.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
hexylbenzene;hydrogen peroxide
CID 90001206
formamide;hexadecylbenzene;propane
CID 162756092
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
butylbenzene;propylbenzene
CID 142022125
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
2-(2-methylidene-4-phenylbutyl)octanal
CID 164683667
carbonic acid;pentylbenzene
CID 157127683

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;oct-1-en-2-ol;propylbenzene?
The IUPAC name of acetaldehyde;oct-1-en-2-ol;propylbenzene (CID 142058386) is acetaldehyde;oct-1-en-2-ol;propylbenzene.
What is the SMILES notation for acetaldehyde;oct-1-en-2-ol;propylbenzene?
The canonical SMILES for acetaldehyde;oct-1-en-2-ol;propylbenzene is C=C(O)CCCCCC.CC=O.CCCc1ccccc1.
What is the InChIKey of acetaldehyde;oct-1-en-2-ol;propylbenzene?
The InChIKey is LBYALAIIQSCSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H16O.C2H4O/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6-7-8(2)9;1-2-3/h3-5,7-8H,2,6H2,1H3;9H,2-7H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;oct-1-en-2-ol;propylbenzene?
acetaldehyde;oct-1-en-2-ol;propylbenzene has a molecular weight of 292.46 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;oct-1-en-2-ol;propylbenzene is sourced from PubChem (CID 142058386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).