5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal

C20H30O2 — CID 126640524

IUPAC5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal
SMILESCC(C)(C=O)CCCc1cccc(CCCC(C)(C)C=O)c1
InChIInChI=1S/C20H30O2/c1-19(2,15-21)12-6-10-17-8-5-9-18(14-17)11-7-13-20(3,4)16-22/h5,8-9,14-16H,6-7,10-13H2,1-4H3
InChIKeyVFMCJKIKFKAEFX-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.78
Rot. Bonds10

About 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal

5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal (PubChem CID 126640524) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal.

Molecular Properties

Compound Name5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal
PubChem CID126640524
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal
SMILESCC(C)(C=O)CCCc1cccc(CCCC(C)(C)C=O)c1
InChIInChI=1S/C20H30O2/c1-19(2,15-21)12-6-10-17-8-5-9-18(14-17)11-7-13-20(3,4)16-22/h5,8-9,14-16H,6-7,10-13H2,1-4H3
InChIKeyVFMCJKIKFKAEFX-UHFFFAOYSA-N
XLogP4.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 155770738
1,3-bis(3-bromopropyl)benzene;ethane
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2-methoxy-2-methyl-4-(3-methylphenyl)butanal
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2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal
CID 143800079
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1,3-di(tetradecyl)benzene
CID 91053224
2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal
CID 135174776
7-[3-[2-[3-(hydroxymethyl)phenyl]ethyl]phenyl]-2-methylheptan-2-ol
CID 141024363
3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine
CID 71016135
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
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CID 10291911

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal?
The IUPAC name of 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal (CID 126640524) is 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal.
What is the SMILES notation for 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal?
The canonical SMILES for 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal is CC(C)(C=O)CCCc1cccc(CCCC(C)(C)C=O)c1.
What is the InChIKey of 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal?
The InChIKey is VFMCJKIKFKAEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-19(2,15-21)12-6-10-17-8-5-9-18(14-17)11-7-13-20(3,4)16-22/h5,8-9,14-16H,6-7,10-13H2,1-4H3.
What are the key properties of 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal?
5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal has a molecular weight of 302.46 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal is sourced from PubChem (CID 126640524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).