12,12-dimethyltridec-1-ynylbenzene

C21H32 — CID 151442672

IUPAC12,12-dimethyltridec-1-ynylbenzene
SMILESCC(C)(C)CCCCCCCCCC#Cc1ccccc1
InChIInChI=1S/C21H32/c1-21(2,3)19-15-10-8-6-4-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,4-10,15,19H2,1-3H3
InChIKeyPEVPFVJBSNAHFE-UHFFFAOYSA-N
MW284.49 g/mol
LogP6.60
Rot. Bonds8

About 12,12-dimethyltridec-1-ynylbenzene

12,12-dimethyltridec-1-ynylbenzene (PubChem CID 151442672) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is 12,12-dimethyltridec-1-ynylbenzene.

Molecular Properties

Compound Name12,12-dimethyltridec-1-ynylbenzene
PubChem CID151442672
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name12,12-dimethyltridec-1-ynylbenzene
SMILESCC(C)(C)CCCCCCCCCC#Cc1ccccc1
InChIInChI=1S/C21H32/c1-21(2,3)19-15-10-8-6-4-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,4-10,15,19H2,1-3H3
InChIKeyPEVPFVJBSNAHFE-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
deca-1,9-diynylbenzene
CID 86004260
6-bromohex-1-ynylbenzene
CID 10728550
4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline
CID 151975113
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
2-hydroxy-13-phenyltridec-12-ynoic acid
CID 71119642
7-phenylhept-6-yn-2-one
CID 11084575
5-methylsulfinylpent-1-ynylbenzene
CID 15311000
27,27-dimethyloctacosylbenzene
CID 140589361
1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene
CID 166624727
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyltridec-1-ynylbenzene?
The IUPAC name of 12,12-dimethyltridec-1-ynylbenzene (CID 151442672) is 12,12-dimethyltridec-1-ynylbenzene.
What is the SMILES notation for 12,12-dimethyltridec-1-ynylbenzene?
The canonical SMILES for 12,12-dimethyltridec-1-ynylbenzene is CC(C)(C)CCCCCCCCCC#Cc1ccccc1.
What is the InChIKey of 12,12-dimethyltridec-1-ynylbenzene?
The InChIKey is PEVPFVJBSNAHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32/c1-21(2,3)19-15-10-8-6-4-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,4-10,15,19H2,1-3H3.
What are the key properties of 12,12-dimethyltridec-1-ynylbenzene?
12,12-dimethyltridec-1-ynylbenzene has a molecular weight of 284.49 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyltridec-1-ynylbenzene is sourced from PubChem (CID 151442672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).