1,1-bis(butylperoxy)-4-propylcyclohexane

C17H34O4 — CID 21087801

IUPAC1,1-bis(butylperoxy)-4-propylcyclohexane
SMILESCCCCOOC1(OOCCCC)CCC(CCC)CC1
InChIInChI=1S/C17H34O4/c1-4-7-14-18-20-17(21-19-15-8-5-2)12-10-16(9-6-3)11-13-17/h16H,4-15H2,1-3H3
InChIKeyNIUBNDHIBMFGCS-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.17
Rot. Bonds12

About 1,1-bis(butylperoxy)-4-propylcyclohexane

1,1-bis(butylperoxy)-4-propylcyclohexane (PubChem CID 21087801) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1,1-bis(butylperoxy)-4-propylcyclohexane.

Molecular Properties

Compound Name1,1-bis(butylperoxy)-4-propylcyclohexane
PubChem CID21087801
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name1,1-bis(butylperoxy)-4-propylcyclohexane
SMILESCCCCOOC1(OOCCCC)CCC(CCC)CC1
InChIInChI=1S/C17H34O4/c1-4-7-14-18-20-17(21-19-15-8-5-2)12-10-16(9-6-3)11-13-17/h16H,4-15H2,1-3H3
InChIKeyNIUBNDHIBMFGCS-UHFFFAOYSA-N
XLogP5.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane
CID 114773263
1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane
CID 63476016
1,4-dipropylcyclohexane;pentane
CID 90867354
11-pentyl-3-propyldispiro[5.1.58.16]tetradecane
CID 18633801
1-(1-hydroxy-4-propylcyclohexyl)-4-propylcyclohexan-1-ol
CID 70888853
1-butan-2-yl-4-propylcyclohexan-1-amine
CID 79445578
7-propylspiro[3.5]nonane
CID 144910869
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1,1-dimethyl-4-propylcyclotridecane
CID 123608299
1-propan-2-yl-4-propylcycloheptan-1-amine
CID 65086543
3-propylspiro[5.6]dodecane
CID 163613469
1-butylperoxybutane
CID 159275797

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(butylperoxy)-4-propylcyclohexane?
The IUPAC name of 1,1-bis(butylperoxy)-4-propylcyclohexane (CID 21087801) is 1,1-bis(butylperoxy)-4-propylcyclohexane.
What is the SMILES notation for 1,1-bis(butylperoxy)-4-propylcyclohexane?
The canonical SMILES for 1,1-bis(butylperoxy)-4-propylcyclohexane is CCCCOOC1(OOCCCC)CCC(CCC)CC1.
What is the InChIKey of 1,1-bis(butylperoxy)-4-propylcyclohexane?
The InChIKey is NIUBNDHIBMFGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-4-7-14-18-20-17(21-19-15-8-5-2)12-10-16(9-6-3)11-13-17/h16H,4-15H2,1-3H3.
What are the key properties of 1,1-bis(butylperoxy)-4-propylcyclohexane?
1,1-bis(butylperoxy)-4-propylcyclohexane has a molecular weight of 302.46 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(butylperoxy)-4-propylcyclohexane is sourced from PubChem (CID 21087801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).