(E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one

C10H16O3 — CID 11148107

IUPAC(E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one
SMILESCC(=O)/C=C/C1(OO)CCCCC1
InChIInChI=1S/C10H16O3/c1-9(11)5-8-10(13-12)6-3-2-4-7-10/h5,8,12H,2-4,6-7H2,1H3/b8-5+
InChIKeyRXIUBRITODUGHR-VMPITWQZSA-N
MW184.24 g/mol
LogP2.32
Rot. Bonds3

About (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one

(E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one (PubChem CID 11148107) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one
PubChem CID11148107
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name(E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one
SMILESCC(=O)/C=C/C1(OO)CCCCC1
InChIInChI=1S/C10H16O3/c1-9(11)5-8-10(13-12)6-3-2-4-7-10/h5,8,12H,2-4,6-7H2,1H3/b8-5+
InChIKeyRXIUBRITODUGHR-VMPITWQZSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4a-Tert-butylperoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 11020881
4a-Hydroperoxy-5,6,7,8-tetrahydro-naphthalen-2-one
CID 14267292
(E)-5-hydroxy-5-methyldec-3-en-2-one
CID 87291098
5-Hydroxy-5-methyldec-3-en-2-one
CID 90847019
4-(1-Hydroxycyclohexyl)but-3-en-2-one
CID 3837508
(E)-4-(1-hydroxycyclohexyl)but-3-en-2-one
CID 5936520
Hydroperoxide, 1-(1-propenyl)cyclohexyl
CID 86220905

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one (CID 11148107) is (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one is CC(=O)/C=C/C1(OO)CCCCC1.
What is the InChIKey of (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one?
The InChIKey is RXIUBRITODUGHR-VMPITWQZSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(11)5-8-10(13-12)6-3-2-4-7-10/h5,8,12H,2-4,6-7H2,1H3/b8-5+.
What are the key properties of (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one?
(E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one has a molecular weight of 184.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-hydroperoxycyclohexyl)but-3-en-2-one is sourced from PubChem (CID 11148107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).