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

C16H22O4 — CID 15608922

IUPACmethyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C16H22O4/c1-11(8-14(18)20-5)6-7-16(19)12(2)9-13(17)10-15(16,3)4/h6-9,19H,10H2,1-5H3/b7-6+,11-8+/t16-/m0/s1
InChIKeyHHDYPZVHXGPCRG-XSMWWFTRSA-N
MW278.35 g/mol
LogP2.34
Rot. Bonds3

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

methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 15608922) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID15608922
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C16H22O4/c1-11(8-14(18)20-5)6-7-16(19)12(2)9-13(17)10-15(16,3)4/h6-9,19H,10H2,1-5H3/b7-6+,11-8+/t16-/m0/s1
InChIKeyHHDYPZVHXGPCRG-XSMWWFTRSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.34
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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Related Compounds

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CID 44584347
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CID 131751913
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CID 287291
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CID 5282225
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 15608922) is methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is HHDYPZVHXGPCRG-XSMWWFTRSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(8-14(18)20-5)6-7-16(19)12(2)9-13(17)10-15(16,3)4/h6-9,19H,10H2,1-5H3/b7-6+,11-8+/t16-/m0/s1.
What are the key properties of methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 278.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 15608922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).