3,3,4,5,5-pentamethylheptan-4-ylbenzene

C18H30 — CID 144815892

IUPAC3,3,4,5,5-pentamethylheptan-4-ylbenzene
SMILESCCC(C)(C)C(C)(c1ccccc1)C(C)(C)CC
InChIInChI=1S/C18H30/c1-8-16(3,4)18(7,17(5,6)9-2)15-13-11-10-12-14-15/h10-14H,8-9H2,1-7H3
InChIKeyMDFUBHLOCQKXKS-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.82
Rot. Bonds5

About 3,3,4,5,5-pentamethylheptan-4-ylbenzene

3,3,4,5,5-pentamethylheptan-4-ylbenzene (PubChem CID 144815892) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 3,3,4,5,5-pentamethylheptan-4-ylbenzene.

Molecular Properties

Compound Name3,3,4,5,5-pentamethylheptan-4-ylbenzene
PubChem CID144815892
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name3,3,4,5,5-pentamethylheptan-4-ylbenzene
SMILESCCC(C)(C)C(C)(c1ccccc1)C(C)(C)CC
InChIInChI=1S/C18H30/c1-8-16(3,4)18(7,17(5,6)9-2)15-13-11-10-12-14-15/h10-14H,8-9H2,1-7H3
InChIKeyMDFUBHLOCQKXKS-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(3-ethyl-4,4-dimethylhexan-3-yl)benzene
CID 147184303
4,4-dimethyl-3-phenylhexane-3-thiol
CID 163513171
ethane;3-methylpentan-3-ylbenzene
CID 90745317
1-(4-tert-butylphenyl)-1-phenylpropan-1-amine
CID 63408284
triethyl(2-phenylbutan-2-yl)boranuide
CID 135048393
3-phenylpentan-3-amine;2-phenylpropan-2-amine
CID 67930723
(2,4-dimethyl-4-phenylhexan-2-yl)benzene;ethane
CID 90935976
2-chlorobutan-2-ylbenzene;ethane
CID 123404536
1,1-diphenylethanamine
CID 12761172
[4-methyl-2-(2-methyl-2-phenylpropyl)-4-phenylhexan-2-yl]benzene
CID 18739287
1,1-diphenylpropyl(oxo)phosphanium
CID 154152930
(4,4-dimethyl-2-phenylhexan-2-yl)benzene
CID 59841354

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,5-pentamethylheptan-4-ylbenzene?
The IUPAC name of 3,3,4,5,5-pentamethylheptan-4-ylbenzene (CID 144815892) is 3,3,4,5,5-pentamethylheptan-4-ylbenzene.
What is the SMILES notation for 3,3,4,5,5-pentamethylheptan-4-ylbenzene?
The canonical SMILES for 3,3,4,5,5-pentamethylheptan-4-ylbenzene is CCC(C)(C)C(C)(c1ccccc1)C(C)(C)CC.
What is the InChIKey of 3,3,4,5,5-pentamethylheptan-4-ylbenzene?
The InChIKey is MDFUBHLOCQKXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-8-16(3,4)18(7,17(5,6)9-2)15-13-11-10-12-14-15/h10-14H,8-9H2,1-7H3.
What are the key properties of 3,3,4,5,5-pentamethylheptan-4-ylbenzene?
3,3,4,5,5-pentamethylheptan-4-ylbenzene has a molecular weight of 246.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,5-pentamethylheptan-4-ylbenzene is sourced from PubChem (CID 144815892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).