1-tert-butyl-3-cyclohexyl-5-methylbenzene

C17H26 — CID 155650846

IUPAC1-tert-butyl-3-cyclohexyl-5-methylbenzene
SMILESCc1cc(C2CCCCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C17H26/c1-13-10-15(14-8-6-5-7-9-14)12-16(11-13)17(2,3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyDDLQEMHPSBIBNO-UHFFFAOYSA-N
MW230.40 g/mol
LogP5.34
Rot. Bonds1

About 1-tert-butyl-3-cyclohexyl-5-methylbenzene

1-tert-butyl-3-cyclohexyl-5-methylbenzene (PubChem CID 155650846) has the molecular formula C17H26 and a molecular weight of 230.40 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclohexyl-5-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-cyclohexyl-5-methylbenzene
PubChem CID155650846
Molecular FormulaC17H26
Molecular Weight230.40 g/mol
Exact Mass230.20
IUPAC Name1-tert-butyl-3-cyclohexyl-5-methylbenzene
SMILESCc1cc(C2CCCCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C17H26/c1-13-10-15(14-8-6-5-7-9-14)12-16(11-13)17(2,3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyDDLQEMHPSBIBNO-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-cyclohexyl-5-methylbenzene?
The IUPAC name of 1-tert-butyl-3-cyclohexyl-5-methylbenzene (CID 155650846) is 1-tert-butyl-3-cyclohexyl-5-methylbenzene.
What is the SMILES notation for 1-tert-butyl-3-cyclohexyl-5-methylbenzene?
The canonical SMILES for 1-tert-butyl-3-cyclohexyl-5-methylbenzene is Cc1cc(C2CCCCC2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-cyclohexyl-5-methylbenzene?
The InChIKey is DDLQEMHPSBIBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26/c1-13-10-15(14-8-6-5-7-9-14)12-16(11-13)17(2,3)4/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 1-tert-butyl-3-cyclohexyl-5-methylbenzene?
1-tert-butyl-3-cyclohexyl-5-methylbenzene has a molecular weight of 230.40 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclohexyl-5-methylbenzene is sourced from PubChem (CID 155650846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).