methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate

C14H22O4 — CID 535313

IUPACmethyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate
SMILESCOC(=O)CC(CO)CC1=CCCC(C)(C)C1=O
InChIInChI=1S/C14H22O4/c1-14(2)6-4-5-11(13(14)17)7-10(9-15)8-12(16)18-3/h5,10,15H,4,6-9H2,1-3H3
InChIKeyCRXDTDZMTUBFOB-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.86
Rot. Bonds5

About methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate

methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate (PubChem CID 535313) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate
PubChem CID535313
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate
SMILESCOC(=O)CC(CO)CC1=CCCC(C)(C)C1=O
InChIInChI=1S/C14H22O4/c1-14(2)6-4-5-11(13(14)17)7-10(9-15)8-12(16)18-3/h5,10,15H,4,6-9H2,1-3H3
InChIKeyCRXDTDZMTUBFOB-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate?
The IUPAC name of methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate (CID 535313) is methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate?
The canonical SMILES for methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate is COC(=O)CC(CO)CC1=CCCC(C)(C)C1=O.
What is the InChIKey of methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate?
The InChIKey is CRXDTDZMTUBFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-14(2)6-4-5-11(13(14)17)7-10(9-15)8-12(16)18-3/h5,10,15H,4,6-9H2,1-3H3.
What are the key properties of methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate?
methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate has a molecular weight of 254.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,5-dimethyl-6-oxocyclohexen-1-yl)methyl]-4-hydroxybutanoate is sourced from PubChem (CID 535313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).