[(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate

C19H28O5 — CID 10427127

IUPAC[(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C(=O)/C=C1\[C@H](C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C19H28O5/c1-12(7-8-23-14(3)20)18(22)10-17-13(2)9-16(24-15(4)21)11-19(17,5)6/h7,10,13,16H,8-9,11H2,1-6H3/b12-7+,17-10+/t13-,16-/m1/s1
InChIKeyDAYRVAWVMVNATK-CFPPRTASSA-N
MW336.43 g/mol
LogP3.38
Rot. Bonds5

About [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate

[(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate (PubChem CID 10427127) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate.

Molecular Properties

Compound Name[(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate
PubChem CID10427127
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C(=O)/C=C1\[C@H](C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C19H28O5/c1-12(7-8-23-14(3)20)18(22)10-17-13(2)9-16(24-15(4)21)11-19(17,5)6/h7,10,13,16H,8-9,11H2,1-6H3/b12-7+,17-10+/t13-,16-/m1/s1
InChIKeyDAYRVAWVMVNATK-CFPPRTASSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
CID 71477006
[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 10601684
(2,2,6,6-tetramethyl-1-prop-2-enoxypiperidin-4-yl) acetate
CID 101373916
3-methylbut-2-enyl acetate
CID 87304509
(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
CID 131706774
[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate
CID 177469817
[(Z)-5-(3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 23757246
[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 162923222
[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate
CID 139114406
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818
[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
CID 54015373
[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate
CID 89310788

Frequently Asked Questions

What is the IUPAC name of [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate?
The IUPAC name of [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate (CID 10427127) is [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate.
What is the SMILES notation for [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate?
The canonical SMILES for [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate is CC(=O)OC/C=C(\C)C(=O)/C=C1\[C@H](C)C[C@@H](OC(C)=O)CC1(C)C.
What is the InChIKey of [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate?
The InChIKey is DAYRVAWVMVNATK-CFPPRTASSA-N. The full InChI is InChI=1S/C19H28O5/c1-12(7-8-23-14(3)20)18(22)10-17-13(2)9-16(24-15(4)21)11-19(17,5)6/h7,10,13,16H,8-9,11H2,1-6H3/b12-7+,17-10+/t13-,16-/m1/s1.
What are the key properties of [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate?
[(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate has a molecular weight of 336.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate is sourced from PubChem (CID 10427127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).