1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane

C27H54 — CID 123893727

IUPAC1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane
SMILESCCC(C)C1CCC1C(C)CCC(C)CC(C)CCCCC(C)C(C)(C)C
InChIInChI=1S/C27H54/c1-10-22(4)25-17-18-26(25)23(5)16-15-21(3)19-20(2)13-11-12-14-24(6)27(7,8)9/h20-26H,10-19H2,1-9H3
InChIKeyBDARDRIIKIAQOY-UHFFFAOYSA-N
MW378.73 g/mol
LogP9.38
Rot. Bonds13

About 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane

1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane (PubChem CID 123893727) has the molecular formula C27H54 and a molecular weight of 378.73 g/mol. Its IUPAC name is 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane.

Molecular Properties

Compound Name1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane
PubChem CID123893727
Molecular FormulaC27H54
Molecular Weight378.73 g/mol
Exact Mass378.42
IUPAC Name1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane
SMILESCCC(C)C1CCC1C(C)CCC(C)CC(C)CCCCC(C)C(C)(C)C
InChIInChI=1S/C27H54/c1-10-22(4)25-17-18-26(25)23(5)16-15-21(3)19-20(2)13-11-12-14-24(6)27(7,8)9/h20-26H,10-19H2,1-9H3
InChIKeyBDARDRIIKIAQOY-UHFFFAOYSA-N
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.73
LogP ≤ 59.38
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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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane?
The IUPAC name of 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane (CID 123893727) is 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane.
What is the SMILES notation for 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane?
The canonical SMILES for 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane is CCC(C)C1CCC1C(C)CCC(C)CC(C)CCCCC(C)C(C)(C)C.
What is the InChIKey of 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane?
The InChIKey is BDARDRIIKIAQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54/c1-10-22(4)25-17-18-26(25)23(5)16-15-21(3)19-20(2)13-11-12-14-24(6)27(7,8)9/h20-26H,10-19H2,1-9H3.
What are the key properties of 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane?
1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane has a molecular weight of 378.73 g/mol, XLogP of 9.38, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(5,7,12,13,13-pentamethyltetradecan-2-yl)cyclobutane is sourced from PubChem (CID 123893727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).