1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene

C27H40 — CID 54004386

IUPAC1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
SMILESCCC(C)c1ccc(C(CC)CC(C)c2ccc(C(CC)CC)cc2)cc1
InChIInChI=1S/C27H40/c1-7-20(5)24-11-17-27(18-12-24)23(10-4)19-21(6)25-13-15-26(16-14-25)22(8-2)9-3/h11-18,20-23H,7-10,19H2,1-6H3
InChIKeyKNUUTWGUMPATIJ-UHFFFAOYSA-N
MW364.62 g/mol
LogP8.79
Rot. Bonds10

About 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene

1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene (PubChem CID 54004386) has the molecular formula C27H40 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
PubChem CID54004386
Molecular FormulaC27H40
Molecular Weight364.62 g/mol
Exact Mass364.31
IUPAC Name1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
SMILESCCC(C)c1ccc(C(CC)CC(C)c2ccc(C(CC)CC)cc2)cc1
InChIInChI=1S/C27H40/c1-7-20(5)24-11-17-27(18-12-24)23(10-4)19-21(6)25-13-15-26(16-14-25)22(8-2)9-3/h11-18,20-23H,7-10,19H2,1-6H3
InChIKeyKNUUTWGUMPATIJ-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
4-[4,6,8-tris(4-aminophenyl)decan-2-yl]aniline
CID 134463641
1-bromo-4-[1-[2-(4-butan-2-ylphenyl)propyl]-3-phenylpentyl]benzene
CID 154824840
4-(1-ethyl-3-pyridin-4-ylbutyl)pyridine
CID 18346387
4-[4-(4-chlorophenyl)hexan-2-yl]phenol
CID 130398550
3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
CID 58969107
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine
CID 58969106
1-(2,6-diphenyloctan-4-yl)-4-(3,6-diphenyloctan-4-yl)benzene
CID 143858458
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene?
The IUPAC name of 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene (CID 54004386) is 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene?
The canonical SMILES for 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene is CCC(C)c1ccc(C(CC)CC(C)c2ccc(C(CC)CC)cc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene?
The InChIKey is KNUUTWGUMPATIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40/c1-7-20(5)24-11-17-27(18-12-24)23(10-4)19-21(6)25-13-15-26(16-14-25)22(8-2)9-3/h11-18,20-23H,7-10,19H2,1-6H3.
What are the key properties of 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene?
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene has a molecular weight of 364.62 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene is sourced from PubChem (CID 54004386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).