12-(4-methylphenyl)-12-oxododecanal

C19H28O2 — CID 11300702

IUPAC12-(4-methylphenyl)-12-oxododecanal
SMILESCc1ccc(C(=O)CCCCCCCCCCC=O)cc1
InChIInChI=1S/C19H28O2/c1-17-12-14-18(15-13-17)19(21)11-9-7-5-3-2-4-6-8-10-16-20/h12-16H,2-11H2,1H3
InChIKeyZQQCCRZIDBTEHF-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.28
Rot. Bonds12

About 12-(4-methylphenyl)-12-oxododecanal

12-(4-methylphenyl)-12-oxododecanal (PubChem CID 11300702) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 12-(4-methylphenyl)-12-oxododecanal.

Molecular Properties

Compound Name12-(4-methylphenyl)-12-oxododecanal
PubChem CID11300702
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name12-(4-methylphenyl)-12-oxododecanal
SMILESCc1ccc(C(=O)CCCCCCCCCCC=O)cc1
InChIInChI=1S/C19H28O2/c1-17-12-14-18(15-13-17)19(21)11-9-7-5-3-2-4-6-8-10-16-20/h12-16H,2-11H2,1H3
InChIKeyZQQCCRZIDBTEHF-UHFFFAOYSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
7-(4-tert-butylphenyl)-7-oxoheptanal
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9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal
CID 175447962
6-(4-methylphenyl)-4,6-dioxohexanal
CID 101168302
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide
CID 135072030
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
6-[4-(2-hydroxyethoxy)phenyl]-6-oxohexanal
CID 143935071
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
6-(6-methoxy-3-pyridinyl)-6-oxohexanal
CID 130369163

Frequently Asked Questions

What is the IUPAC name of 12-(4-methylphenyl)-12-oxododecanal?
The IUPAC name of 12-(4-methylphenyl)-12-oxododecanal (CID 11300702) is 12-(4-methylphenyl)-12-oxododecanal.
What is the SMILES notation for 12-(4-methylphenyl)-12-oxododecanal?
The canonical SMILES for 12-(4-methylphenyl)-12-oxododecanal is Cc1ccc(C(=O)CCCCCCCCCCC=O)cc1.
What is the InChIKey of 12-(4-methylphenyl)-12-oxododecanal?
The InChIKey is ZQQCCRZIDBTEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-17-12-14-18(15-13-17)19(21)11-9-7-5-3-2-4-6-8-10-16-20/h12-16H,2-11H2,1H3.
What are the key properties of 12-(4-methylphenyl)-12-oxododecanal?
12-(4-methylphenyl)-12-oxododecanal has a molecular weight of 288.43 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylphenyl)-12-oxododecanal is sourced from PubChem (CID 11300702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).