cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one

C20H36O4 — CID 158505336

IUPACcyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one
SMILESC1=CCCCC1.CC(=O)C(C)O.CC(=O)C(C)OC1CCCCC1
InChIInChI=1S/C10H18O2.C6H10.C4H8O2/c1-8(11)9(2)12-10-6-4-3-5-7-10;1-2-4-6-5-3-1;1-3(5)4(2)6/h9-10H,3-7H2,1-2H3;1-2H,3-6H2;3,5H,1-2H3
InChIKeyHKKADPNFMTZVFW-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.39
Rot. Bonds4

About cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one

cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one (PubChem CID 158505336) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one.

Molecular Properties

Compound Namecyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one
PubChem CID158505336
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namecyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one
SMILESC1=CCCCC1.CC(=O)C(C)O.CC(=O)C(C)OC1CCCCC1
InChIInChI=1S/C10H18O2.C6H10.C4H8O2/c1-8(11)9(2)12-10-6-4-3-5-7-10;1-2-4-6-5-3-1;1-3(5)4(2)6/h9-10H,3-7H2,1-2H3;1-2H,3-6H2;3,5H,1-2H3
InChIKeyHKKADPNFMTZVFW-UHFFFAOYSA-N
XLogP4.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-[(3Z)-cyclooct-3-en-1-yl]-2-methylpropan-1-one
CID 66957573
(1-cyclohexyloxy-2-methylpropoxy)cyclohexane
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CID 71390777
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CID 71356178
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CID 174935806

Frequently Asked Questions

What is the IUPAC name of cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one?
The IUPAC name of cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one (CID 158505336) is cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one.
What is the SMILES notation for cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one?
The canonical SMILES for cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one is C1=CCCCC1.CC(=O)C(C)O.CC(=O)C(C)OC1CCCCC1.
What is the InChIKey of cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one?
The InChIKey is HKKADPNFMTZVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C6H10.C4H8O2/c1-8(11)9(2)12-10-6-4-3-5-7-10;1-2-4-6-5-3-1;1-3(5)4(2)6/h9-10H,3-7H2,1-2H3;1-2H,3-6H2;3,5H,1-2H3.
What are the key properties of cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one?
cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one has a molecular weight of 340.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one is sourced from PubChem (CID 158505336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).