1,3-dimethyl-5-tetradecan-2-ylbenzene

C22H38 — CID 54014931

IUPAC1,3-dimethyl-5-tetradecan-2-ylbenzene
SMILESCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C22H38/c1-5-6-7-8-9-10-11-12-13-14-15-21(4)22-17-19(2)16-20(3)18-22/h16-18,21H,5-15H2,1-4H3
InChIKeyZPZWJUKCSVCVBK-UHFFFAOYSA-N
MW302.55 g/mol
LogP7.72
Rot. Bonds12

About 1,3-dimethyl-5-tetradecan-2-ylbenzene

1,3-dimethyl-5-tetradecan-2-ylbenzene (PubChem CID 54014931) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 1,3-dimethyl-5-tetradecan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-tetradecan-2-ylbenzene
PubChem CID54014931
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name1,3-dimethyl-5-tetradecan-2-ylbenzene
SMILESCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C22H38/c1-5-6-7-8-9-10-11-12-13-14-15-21(4)22-17-19(2)16-20(3)18-22/h16-18,21H,5-15H2,1-4H3
InChIKeyZPZWJUKCSVCVBK-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 19963892
(1R)-1-(3,5-dimethylphenyl)hexan-1-amine
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CID 22757336
1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
CID 145157940
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
1-(3,5-dimethylphenyl)-N-methylhexan-1-amine
CID 115797265
3-(3,5-dimethylphenyl)-N-propylbutan-1-amine
CID 81019638
1-(3,5-dimethylphenyl)-N-propyloctan-1-amine
CID 115796817
2,4-dimethyl-6-triacontan-2-ylphenol
CID 19904487
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CID 88842140

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-tetradecan-2-ylbenzene?
The IUPAC name of 1,3-dimethyl-5-tetradecan-2-ylbenzene (CID 54014931) is 1,3-dimethyl-5-tetradecan-2-ylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-tetradecan-2-ylbenzene?
The canonical SMILES for 1,3-dimethyl-5-tetradecan-2-ylbenzene is CCCCCCCCCCCCC(C)c1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-tetradecan-2-ylbenzene?
The InChIKey is ZPZWJUKCSVCVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-5-6-7-8-9-10-11-12-13-14-15-21(4)22-17-19(2)16-20(3)18-22/h16-18,21H,5-15H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-tetradecan-2-ylbenzene?
1,3-dimethyl-5-tetradecan-2-ylbenzene has a molecular weight of 302.55 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-tetradecan-2-ylbenzene is sourced from PubChem (CID 54014931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).