1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite

C25H49ClO — CID 70457165

IUPAC1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite
SMILESCCCCCCCCCCCCCCC(OCl)C1CC(C)CCC1C(C)C
InChIInChI=1S/C25H49ClO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27-26)24-20-22(4)18-19-23(24)21(2)3/h21-25H,5-20H2,1-4H3
InChIKeyHXSYFZCSPDHSQP-UHFFFAOYSA-N
MW401.12 g/mol
LogP9.32
Rot. Bonds16

About 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite

1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite (PubChem CID 70457165) has the molecular formula C25H49ClO and a molecular weight of 401.12 g/mol. Its IUPAC name is 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite.

Molecular Properties

Compound Name1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite
PubChem CID70457165
Molecular FormulaC25H49ClO
Molecular Weight401.12 g/mol
Exact Mass400.35
IUPAC Name1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite
SMILESCCCCCCCCCCCCCCC(OCl)C1CC(C)CCC1C(C)C
InChIInChI=1S/C25H49ClO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27-26)24-20-22(4)18-19-23(24)21(2)3/h21-25H,5-20H2,1-4H3
InChIKeyHXSYFZCSPDHSQP-UHFFFAOYSA-N
XLogP9.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite?
The IUPAC name of 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite (CID 70457165) is 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite.
What is the SMILES notation for 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite?
The canonical SMILES for 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite is CCCCCCCCCCCCCCC(OCl)C1CC(C)CCC1C(C)C.
What is the InChIKey of 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite?
The InChIKey is HXSYFZCSPDHSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49ClO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27-26)24-20-22(4)18-19-23(24)21(2)3/h21-25H,5-20H2,1-4H3.
What are the key properties of 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite?
1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite has a molecular weight of 401.12 g/mol, XLogP of 9.32, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-propan-2-ylcyclohexyl)pentadecyl hypochlorite is sourced from PubChem (CID 70457165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).