1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate

C22H38O5 — CID 21356444

IUPAC1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
SMILESCCOC(=O)C(O)(CCC=C(C)C)CC(=O)OC1CCC[C@@H](C)[C@@H]1C(C)C
InChIInChI=1S/C22H38O5/c1-7-26-21(24)22(25,13-9-10-15(2)3)14-19(23)27-18-12-8-11-17(6)20(18)16(4)5/h10,16-18,20,25H,7-9,11-14H2,1-6H3/t17-,18?,20+,22?/m1/s1
InChIKeyPFDVTOPZXXOQPB-DEYMULCFSA-N
MW382.54 g/mol
LogP4.42
Rot. Bonds9

About 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate

1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate (PubChem CID 21356444) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
PubChem CID21356444
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
SMILESCCOC(=O)C(O)(CCC=C(C)C)CC(=O)OC1CCC[C@@H](C)[C@@H]1C(C)C
InChIInChI=1S/C22H38O5/c1-7-26-21(24)22(25,13-9-10-15(2)3)14-19(23)27-18-12-8-11-17(6)20(18)16(4)5/h10,16-18,20,25H,7-9,11-14H2,1-6H3/t17-,18?,20+,22?/m1/s1
InChIKeyPFDVTOPZXXOQPB-DEYMULCFSA-N
XLogP4.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate (CID 21356444) is 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate is CCOC(=O)C(O)(CCC=C(C)C)CC(=O)OC1CCC[C@@H](C)[C@@H]1C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?
The InChIKey is PFDVTOPZXXOQPB-DEYMULCFSA-N. The full InChI is InChI=1S/C22H38O5/c1-7-26-21(24)22(25,13-9-10-15(2)3)14-19(23)27-18-12-8-11-17(6)20(18)16(4)5/h10,16-18,20,25H,7-9,11-14H2,1-6H3/t17-,18?,20+,22?/m1/s1.
What are the key properties of 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?
1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate has a molecular weight of 382.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(2S,3R)-3-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate is sourced from PubChem (CID 21356444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).