[4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate

C17H26O4 — CID 163925443

IUPAC[4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate
SMILESC=CC(C)(O)/C=C/C1C(C)C(=O)C(OC(C)=O)CC1(C)C
InChIInChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)15(19)14(21-12(3)18)10-16(13,4)5/h7-9,11,13-14,20H,1,10H2,2-6H3/b9-8+
InChIKeyREBXMYPECSXDHA-CMDGGOBGSA-N
MW294.39 g/mol
LogP2.66
Rot. Bonds4

About [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate

[4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate (PubChem CID 163925443) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate
PubChem CID163925443
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate
SMILESC=CC(C)(O)/C=C/C1C(C)C(=O)C(OC(C)=O)CC1(C)C
InChIInChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)15(19)14(21-12(3)18)10-16(13,4)5/h7-9,11,13-14,20H,1,10H2,2-6H3/b9-8+
InChIKeyREBXMYPECSXDHA-CMDGGOBGSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate?
The IUPAC name of [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate (CID 163925443) is [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate.
What is the SMILES notation for [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate?
The canonical SMILES for [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate is C=CC(C)(O)/C=C/C1C(C)C(=O)C(OC(C)=O)CC1(C)C.
What is the InChIKey of [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate?
The InChIKey is REBXMYPECSXDHA-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)15(19)14(21-12(3)18)10-16(13,4)5/h7-9,11,13-14,20H,1,10H2,2-6H3/b9-8+.
What are the key properties of [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate?
[4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate has a molecular weight of 294.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate is sourced from PubChem (CID 163925443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).