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

C21H28 — CID 139749587

IUPAC(3,3-dimethyl-2-phenylheptan-2-yl)benzene
SMILESCCCCC(C)(C)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28/c1-5-6-17-20(2,3)21(4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16H,5-6,17H2,1-4H3
InChIKeyNWDCUSORNYVZNF-UHFFFAOYSA-N
MW280.46 g/mol
LogP6.21
Rot. Bonds6

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

(3,3-dimethyl-2-phenylheptan-2-yl)benzene (PubChem CID 139749587) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is (3,3-dimethyl-2-phenylheptan-2-yl)benzene.

Molecular Properties

Compound Name(3,3-dimethyl-2-phenylheptan-2-yl)benzene
PubChem CID139749587
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name(3,3-dimethyl-2-phenylheptan-2-yl)benzene
SMILESCCCCC(C)(C)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28/c1-5-6-17-20(2,3)21(4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16H,5-6,17H2,1-4H3
InChIKeyNWDCUSORNYVZNF-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.46
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-phenylheptan-2-yl)benzene?
The IUPAC name of (3,3-dimethyl-2-phenylheptan-2-yl)benzene (CID 139749587) is (3,3-dimethyl-2-phenylheptan-2-yl)benzene.
What is the SMILES notation for (3,3-dimethyl-2-phenylheptan-2-yl)benzene?
The canonical SMILES for (3,3-dimethyl-2-phenylheptan-2-yl)benzene is CCCCC(C)(C)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3,3-dimethyl-2-phenylheptan-2-yl)benzene?
The InChIKey is NWDCUSORNYVZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-5-6-17-20(2,3)21(4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16H,5-6,17H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-phenylheptan-2-yl)benzene?
(3,3-dimethyl-2-phenylheptan-2-yl)benzene has a molecular weight of 280.46 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-phenylheptan-2-yl)benzene is sourced from PubChem (CID 139749587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).