6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid

C20H26O6 — CID 54088102

IUPAC6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
SMILESCC(=O)Oc1c(C)c(C)c(OC(C)=O)c(CC=C(C)CCC(=O)O)c1C
InChIInChI=1S/C20H26O6/c1-11(8-10-18(23)24)7-9-17-14(4)19(25-15(5)21)12(2)13(3)20(17)26-16(6)22/h7H,8-10H2,1-6H3,(H,23,24)
InChIKeyMRXJWVCQTPTBPF-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.82
Rot. Bonds7

About 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid

6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 54088102) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID54088102
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
SMILESCC(=O)Oc1c(C)c(C)c(OC(C)=O)c(CC=C(C)CCC(=O)O)c1C
InChIInChI=1S/C20H26O6/c1-11(8-10-18(23)24)7-9-17-14(4)19(25-15(5)21)12(2)13(3)20(17)26-16(6)22/h7H,8-10H2,1-6H3,(H,23,24)
InChIKeyMRXJWVCQTPTBPF-UHFFFAOYSA-N
XLogP3.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 10566972
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10756343
(E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10832148
(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10851956
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid
CID 134475038
[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
CID 135190881
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid (CID 54088102) is 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid is CC(=O)Oc1c(C)c(C)c(OC(C)=O)c(CC=C(C)CCC(=O)O)c1C.
What is the InChIKey of 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is MRXJWVCQTPTBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-11(8-10-18(23)24)7-9-17-14(4)19(25-15(5)21)12(2)13(3)20(17)26-16(6)22/h7H,8-10H2,1-6H3,(H,23,24).
What are the key properties of 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid?
6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 362.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 54088102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).