1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene

C30H54 — CID 144745930

IUPAC1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene
SMILESCCCC(CC)CC(CC(C)c1ccc(C(CC)CC(C)(C)C)cc1)CC(C)(C)C
InChIInChI=1S/C30H54/c1-11-14-24(12-2)20-25(21-29(5,6)7)19-23(4)27-15-17-28(18-16-27)26(13-3)22-30(8,9)10/h15-18,23-26H,11-14,19-22H2,1-10H3
InChIKeyXTDWIDFQIURJDT-UHFFFAOYSA-N
MW414.76 g/mol
LogP10.38
Rot. Bonds12

About 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene

1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene (PubChem CID 144745930) has the molecular formula C30H54 and a molecular weight of 414.76 g/mol. Its IUPAC name is 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene.

Molecular Properties

Compound Name1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene
PubChem CID144745930
Molecular FormulaC30H54
Molecular Weight414.76 g/mol
Exact Mass414.42
IUPAC Name1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene
SMILESCCCC(CC)CC(CC(C)c1ccc(C(CC)CC(C)(C)C)cc1)CC(C)(C)C
InChIInChI=1S/C30H54/c1-11-14-24(12-2)20-25(21-29(5,6)7)19-23(4)27-15-17-28(18-16-27)26(13-3)22-30(8,9)10/h15-18,23-26H,11-14,19-22H2,1-10H3
InChIKeyXTDWIDFQIURJDT-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 126614779
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CID 54004386
2,2,6,6-tetramethyl-4-propylheptane
CID 57492954
[6-ethyl-4-(2-ethylbutyl)octan-2-yl]benzene
CID 22960269
1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene
CID 123140500
1-(4-butan-2-ylphenyl)-3,3-dimethylbutan-1-amine
CID 43103849
1-butan-2-yl-4-octan-4-ylbenzene
CID 123736908
4-[4,6,8-tris(4-aminophenyl)decan-2-yl]aniline
CID 134463641
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
1-(7-ethyldecan-4-yl)-4-ethynylbenzene
CID 152616340
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
4-(1-ethyl-3-pyridin-4-ylbutyl)pyridine
CID 18346387

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene?
The IUPAC name of 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene (CID 144745930) is 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene.
What is the SMILES notation for 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene?
The canonical SMILES for 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene is CCCC(CC)CC(CC(C)c1ccc(C(CC)CC(C)(C)C)cc1)CC(C)(C)C.
What is the InChIKey of 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene?
The InChIKey is XTDWIDFQIURJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54/c1-11-14-24(12-2)20-25(21-29(5,6)7)19-23(4)27-15-17-28(18-16-27)26(13-3)22-30(8,9)10/h15-18,23-26H,11-14,19-22H2,1-10H3.
What are the key properties of 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene?
1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene has a molecular weight of 414.76 g/mol, XLogP of 10.38, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexan-3-yl)-4-[4-(2,2-dimethylpropyl)-6-ethylnonan-2-yl]benzene is sourced from PubChem (CID 144745930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).