1-butan-2-yl-4-octan-4-ylbenzene

C18H30 — CID 123736908

IUPAC1-butan-2-yl-4-octan-4-ylbenzene
SMILESCCCCC(CCC)c1ccc(C(C)CC)cc1
InChIInChI=1S/C18H30/c1-5-8-10-17(9-6-2)18-13-11-16(12-14-18)15(4)7-3/h11-15,17H,5-10H2,1-4H3
InChIKeyRTSPXFFKWOEJSX-UHFFFAOYSA-N
MW246.44 g/mol
LogP6.27
Rot. Bonds8

About 1-butan-2-yl-4-octan-4-ylbenzene

1-butan-2-yl-4-octan-4-ylbenzene (PubChem CID 123736908) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1-butan-2-yl-4-octan-4-ylbenzene.

Molecular Properties

Compound Name1-butan-2-yl-4-octan-4-ylbenzene
PubChem CID123736908
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name1-butan-2-yl-4-octan-4-ylbenzene
SMILESCCCCC(CCC)c1ccc(C(C)CC)cc1
InChIInChI=1S/C18H30/c1-5-8-10-17(9-6-2)18-13-11-16(12-14-18)15(4)7-3/h11-15,17H,5-10H2,1-4H3
InChIKeyRTSPXFFKWOEJSX-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 70993007
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1-decan-3-yl-4-methylbenzene;formaldehyde;methanol;1-methyl-4-octan-2-ylbenzene;1-methyl-4-undecan-4-ylbenzene
CID 159351496
1-ethyl-4-undecan-4-ylbenzene
CID 14568440
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
10-phenyltetradecan-5-ylbenzene
CID 22891787
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
1-(1-bromononyl)-4-butan-2-ylbenzene
CID 65426772
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
1-methyl-4-undecan-6-ylbenzene
CID 54207407
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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-octan-4-ylbenzene?
The IUPAC name of 1-butan-2-yl-4-octan-4-ylbenzene (CID 123736908) is 1-butan-2-yl-4-octan-4-ylbenzene.
What is the SMILES notation for 1-butan-2-yl-4-octan-4-ylbenzene?
The canonical SMILES for 1-butan-2-yl-4-octan-4-ylbenzene is CCCCC(CCC)c1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-octan-4-ylbenzene?
The InChIKey is RTSPXFFKWOEJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-5-8-10-17(9-6-2)18-13-11-16(12-14-18)15(4)7-3/h11-15,17H,5-10H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-octan-4-ylbenzene?
1-butan-2-yl-4-octan-4-ylbenzene has a molecular weight of 246.44 g/mol, XLogP of 6.27, 8 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-octan-4-ylbenzene is sourced from PubChem (CID 123736908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).