ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate

C28H44O4 — CID 101461629

IUPACethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate
SMILESCCOC(=O)CC[C@@]1(CC=C(C)C)C(=O)C[C@](C)(CCC=C(C)C)[C@@H](CC=C(C)C)C1=O
InChIInChI=1S/C28H44O4/c1-9-32-25(30)15-18-28(17-14-22(6)7)24(29)19-27(8,16-10-11-20(2)3)23(26(28)31)13-12-21(4)5/h11-12,14,23H,9-10,13,15-19H2,1-8H3/t23-,27-,28-/m0/s1
InChIKeyJBWINKRJSKSLFU-RNCAPKPVSA-N
MW444.66 g/mol
LogP6.94
Rot. Bonds11

About ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate

ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate (PubChem CID 101461629) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate
PubChem CID101461629
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Nameethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate
SMILESCCOC(=O)CC[C@@]1(CC=C(C)C)C(=O)C[C@](C)(CCC=C(C)C)[C@@H](CC=C(C)C)C1=O
InChIInChI=1S/C28H44O4/c1-9-32-25(30)15-18-28(17-14-22(6)7)24(29)19-27(8,16-10-11-20(2)3)23(26(28)31)13-12-21(4)5/h11-12,14,23H,9-10,13,15-19H2,1-8H3/t23-,27-,28-/m0/s1
InChIKeyJBWINKRJSKSLFU-RNCAPKPVSA-N
XLogP6.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate with MolForge

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Related Compounds

ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
ethyl N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]carbamate
CID 58895292
(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione
CID 24809232
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123623973
3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
CID 23729548
ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
CID 162539585
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
(1S,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
CID 102298548

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate?
The IUPAC name of ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate (CID 101461629) is ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate is CCOC(=O)CC[C@@]1(CC=C(C)C)C(=O)C[C@](C)(CCC=C(C)C)[C@@H](CC=C(C)C)C1=O.
What is the InChIKey of ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate?
The InChIKey is JBWINKRJSKSLFU-RNCAPKPVSA-N. The full InChI is InChI=1S/C28H44O4/c1-9-32-25(30)15-18-28(17-14-22(6)7)24(29)19-27(8,16-10-11-20(2)3)23(26(28)31)13-12-21(4)5/h11-12,14,23H,9-10,13,15-19H2,1-8H3/t23-,27-,28-/m0/s1.
What are the key properties of ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate?
ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate has a molecular weight of 444.66 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate is sourced from PubChem (CID 101461629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).