4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate

C17H28O6 — CID 59981143

IUPAC4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
SMILESCCOC(=O)OC(=O)CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C17H28O6/c1-5-21-17(20)23-16(19)9-8-15(18)22-14-10-12(4)6-7-13(14)11(2)3/h11-14H,5-10H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyZJFARJYCTBYWAW-HZSPNIEDSA-N
MW328.41 g/mol
LogP3.47
Rot. Bonds6

About 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate

4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate (PubChem CID 59981143) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate.

Molecular Properties

Compound Name4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
PubChem CID59981143
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
SMILESCCOC(=O)OC(=O)CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C17H28O6/c1-5-21-17(20)23-16(19)9-8-15(18)22-14-10-12(4)6-7-13(14)11(2)3/h11-14H,5-10H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyZJFARJYCTBYWAW-HZSPNIEDSA-N
XLogP3.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate?
The IUPAC name of 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate (CID 59981143) is 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate.
What is the SMILES notation for 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate?
The canonical SMILES for 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate is CCOC(=O)OC(=O)CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate?
The InChIKey is ZJFARJYCTBYWAW-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H28O6/c1-5-21-17(20)23-16(19)9-8-15(18)22-14-10-12(4)6-7-13(14)11(2)3/h11-14H,5-10H2,1-4H3/t12-,13+,14-/m1/s1.
What are the key properties of 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate?
4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate has a molecular weight of 328.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate is sourced from PubChem (CID 59981143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).