4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane

C29H53NO — CID 159387138

IUPAC4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane
SMILESC1CCCC1.CC(C)(C)C1CC=C(N2CCCC2)CC1.CC(C)(C)C1CCC(=O)CC1
InChIInChI=1S/C14H25N.C10H18O.C5H10/c1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-10(2,3)8-4-6-9(11)7-5-8;1-2-4-5-3-1/h8,12H,4-7,9-11H2,1-3H3;8H,4-7H2,1-3H3;1-5H2
InChIKeyLLQHZSJJULAUSI-UHFFFAOYSA-N
MW431.75 g/mol
LogP8.55
Rot. Bonds1

About 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane

4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane (PubChem CID 159387138) has the molecular formula C29H53NO and a molecular weight of 431.75 g/mol. Its IUPAC name is 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane.

Molecular Properties

Compound Name4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane
PubChem CID159387138
Molecular FormulaC29H53NO
Molecular Weight431.75 g/mol
Exact Mass431.41
IUPAC Name4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane
SMILESC1CCCC1.CC(C)(C)C1CC=C(N2CCCC2)CC1.CC(C)(C)C1CCC(=O)CC1
InChIInChI=1S/C14H25N.C10H18O.C5H10/c1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-10(2,3)8-4-6-9(11)7-5-8;1-2-4-5-3-1/h8,12H,4-7,9-11H2,1-3H3;8H,4-7H2,1-3H3;1-5H2
InChIKeyLLQHZSJJULAUSI-UHFFFAOYSA-N
XLogP8.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butylcyclohexan-1-one
CID 7392
4-methyl-1-[4-(2-methylbutan-2-yl)cyclohexen-1-yl]piperidine
CID 82022966
4-tert-butyl-1-ethynylcyclohexene
CID 15783605
1-bromo-4-tert-butylcyclohexene
CID 11469993
CID 59694830
CID 59694830
4-tert-butyl-1-methylcyclohexene;ethane
CID 143859971
4-tert-butyl-1-(cyclopenten-1-yl)cyclohexene
CID 102594765
(4-tert-butylcyclohexen-1-yl)-trimethylsilane
CID 11052929
CID 171375076
CID 171375076
CID 102086849
CID 102086849
1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-piperidin-1-ylphenyl]piperazine
CID 23142680
3-(4-tert-butylcyclohexen-1-yl)(113C)propanal
CID 175712383

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane?
The IUPAC name of 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane (CID 159387138) is 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane.
What is the SMILES notation for 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane?
The canonical SMILES for 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane is C1CCCC1.CC(C)(C)C1CC=C(N2CCCC2)CC1.CC(C)(C)C1CCC(=O)CC1.
What is the InChIKey of 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane?
The InChIKey is LLQHZSJJULAUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N.C10H18O.C5H10/c1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-10(2,3)8-4-6-9(11)7-5-8;1-2-4-5-3-1/h8,12H,4-7,9-11H2,1-3H3;8H,4-7H2,1-3H3;1-5H2.
What are the key properties of 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane?
4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane has a molecular weight of 431.75 g/mol, XLogP of 8.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclohexan-1-one;1-(4-tert-butylcyclohexen-1-yl)pyrrolidine;cyclopentane is sourced from PubChem (CID 159387138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).