3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one

C14H24O3 — CID 134383509

IUPAC3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one
SMILESC=C1CC(=O)CC1(C)CC(CO)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-10-6-11(16)7-14(10,5)8-12(9-15)17-13(2,3)4/h12,15H,1,6-9H2,2-5H3
InChIKeyMDEQOIRJRWTLGA-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.48
Rot. Bonds4

About 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one

3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one (PubChem CID 134383509) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one.

Molecular Properties

Compound Name3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one
PubChem CID134383509
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one
SMILESC=C1CC(=O)CC1(C)CC(CO)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-10-6-11(16)7-14(10,5)8-12(9-15)17-13(2,3)4/h12,15H,1,6-9H2,2-5H3
InChIKeyMDEQOIRJRWTLGA-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one?
The IUPAC name of 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one (CID 134383509) is 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one.
What is the SMILES notation for 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one?
The canonical SMILES for 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one is C=C1CC(=O)CC1(C)CC(CO)OC(C)(C)C.
What is the InChIKey of 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one?
The InChIKey is MDEQOIRJRWTLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-10-6-11(16)7-14(10,5)8-12(9-15)17-13(2,3)4/h12,15H,1,6-9H2,2-5H3.
What are the key properties of 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one?
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one has a molecular weight of 240.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-4-methylidenecyclopentan-1-one is sourced from PubChem (CID 134383509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).