1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane

C16H32 — CID 123458132

IUPAC1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane
SMILESCCCCCCC1CC(C)(C(C)CC)C1C
InChIInChI=1S/C16H32/c1-6-8-9-10-11-15-12-16(5,14(15)4)13(3)7-2/h13-15H,6-12H2,1-5H3
InChIKeySMPVLPAVCKDWLL-UHFFFAOYSA-N
MW224.43 g/mol
LogP5.67
Rot. Bonds7

About 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane

1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane (PubChem CID 123458132) has the molecular formula C16H32 and a molecular weight of 224.43 g/mol. Its IUPAC name is 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane.

Molecular Properties

Compound Name1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane
PubChem CID123458132
Molecular FormulaC16H32
Molecular Weight224.43 g/mol
Exact Mass224.25
IUPAC Name1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane
SMILESCCCCCCC1CC(C)(C(C)CC)C1C
InChIInChI=1S/C16H32/c1-6-8-9-10-11-15-12-16(5,14(15)4)13(3)7-2/h13-15H,6-12H2,1-5H3
InChIKeySMPVLPAVCKDWLL-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-1,2-dimethyl-3-propylcyclobutane
CID 123430128
1,1-dimethyl-2-octylcyclopropane
CID 15329257
1-methyl-2-pentadecylcyclopropane
CID 54385825
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
1-methyl-3-pentylbicyclo[2.2.2]octane
CID 91181961
1-butan-2-yl-2-ethyl-1,4-dimethyl-3-propylcyclopentane
CID 123628680
1,1-dibromo-2-octylcyclopropane
CID 2780238
1,1-dichloro-2-octylcyclopropane
CID 10799099
1-methyl-2-[6-(2-tetradecylcyclopropyl)hexyl]cyclopropane
CID 123959869
4-decyl-1,1,2,2-tetramethylcyclopentane
CID 151279869

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane?
The IUPAC name of 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane (CID 123458132) is 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane.
What is the SMILES notation for 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane?
The canonical SMILES for 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane is CCCCCCC1CC(C)(C(C)CC)C1C.
What is the InChIKey of 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane?
The InChIKey is SMPVLPAVCKDWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32/c1-6-8-9-10-11-15-12-16(5,14(15)4)13(3)7-2/h13-15H,6-12H2,1-5H3.
What are the key properties of 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane?
1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane has a molecular weight of 224.43 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-hexyl-1,2-dimethylcyclobutane is sourced from PubChem (CID 123458132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).