(2,2-dimethyl-1-phenylheptan-3-yl)benzene

C21H28 — CID 173376871

IUPAC(2,2-dimethyl-1-phenylheptan-3-yl)benzene
SMILESCCCCC(c1ccccc1)C(C)(C)Cc1ccccc1
InChIInChI=1S/C21H28/c1-4-5-16-20(19-14-10-7-11-15-19)21(2,3)17-18-12-8-6-9-13-18/h6-15,20H,4-5,16-17H2,1-3H3
InChIKeyDFCXIXCYAVCQJF-UHFFFAOYSA-N
MW280.46 g/mol
LogP6.23
Rot. Bonds7

About (2,2-dimethyl-1-phenylheptan-3-yl)benzene

(2,2-dimethyl-1-phenylheptan-3-yl)benzene (PubChem CID 173376871) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is (2,2-dimethyl-1-phenylheptan-3-yl)benzene.

Molecular Properties

Compound Name(2,2-dimethyl-1-phenylheptan-3-yl)benzene
PubChem CID173376871
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name(2,2-dimethyl-1-phenylheptan-3-yl)benzene
SMILESCCCCC(c1ccccc1)C(C)(C)Cc1ccccc1
InChIInChI=1S/C21H28/c1-4-5-16-20(19-14-10-7-11-15-19)21(2,3)17-18-12-8-6-9-13-18/h6-15,20H,4-5,16-17H2,1-3H3
InChIKeyDFCXIXCYAVCQJF-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.46
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2,2-dimethyl-1-phenylpentan-3-yl)benzene
CID 90849457
1-[2,2-dimethyl-3-(4-propan-2-ylphenyl)heptyl]-4-ethylbenzene
CID 173342706
2,2-dimethyl-3-phenylheptanal
CID 174996144
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
2,2-dichloroundecan-3-ylbenzene
CID 151571814
4-(3,3-dimethyl-2-phenyloctyl)aniline
CID 67687244
2-amino-2-methyl-3-phenyldodecan-1-ol
CID 174465183
10-phenyltetradecan-5-ylbenzene
CID 22891787
(1S)-1-phenylpentan-1-ol
CID 6992754
3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
CID 173426899
(1-chloro-1,1-diphenyldocosan-2-yl)benzene
CID 88670042

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1-phenylheptan-3-yl)benzene?
The IUPAC name of (2,2-dimethyl-1-phenylheptan-3-yl)benzene (CID 173376871) is (2,2-dimethyl-1-phenylheptan-3-yl)benzene.
What is the SMILES notation for (2,2-dimethyl-1-phenylheptan-3-yl)benzene?
The canonical SMILES for (2,2-dimethyl-1-phenylheptan-3-yl)benzene is CCCCC(c1ccccc1)C(C)(C)Cc1ccccc1.
What is the InChIKey of (2,2-dimethyl-1-phenylheptan-3-yl)benzene?
The InChIKey is DFCXIXCYAVCQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-4-5-16-20(19-14-10-7-11-15-19)21(2,3)17-18-12-8-6-9-13-18/h6-15,20H,4-5,16-17H2,1-3H3.
What are the key properties of (2,2-dimethyl-1-phenylheptan-3-yl)benzene?
(2,2-dimethyl-1-phenylheptan-3-yl)benzene has a molecular weight of 280.46 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1-phenylheptan-3-yl)benzene is sourced from PubChem (CID 173376871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).