methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C15H20O4 — CID 6430711

IUPACmethyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C=CC(=O)CC1(C)C
InChIInChI=1S/C15H20O4/c1-11(9-13(17)19-4)5-7-15(18)8-6-12(16)10-14(15,2)3/h5-9,18H,10H2,1-4H3/b7-5+,11-9-/t15-/m1/s1
InChIKeyUKAUFLFABWQUBS-MAHUDGICSA-N
MW264.32 g/mol
LogP1.95
Rot. Bonds3

About methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 6430711) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID6430711
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C=CC(=O)CC1(C)C
InChIInChI=1S/C15H20O4/c1-11(9-13(17)19-4)5-7-15(18)8-6-12(16)10-14(15,2)3/h5-9,18H,10H2,1-4H3/b7-5+,11-9-/t15-/m1/s1
InChIKeyUKAUFLFABWQUBS-MAHUDGICSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 6430711) is methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@@]1(O)C=CC(=O)CC1(C)C.
What is the InChIKey of methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is UKAUFLFABWQUBS-MAHUDGICSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(9-13(17)19-4)5-7-15(18)8-6-12(16)10-14(15,2)3/h5-9,18H,10H2,1-4H3/b7-5+,11-9-/t15-/m1/s1.
What are the key properties of methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 264.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-[(1R)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 6430711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).