ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate

C16H24O7 — CID 135079459

IUPACethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1C(=O)OC(=O)[C@@H]1CCCC(=O)OCC
InChIInChI=1S/C16H24O7/c1-3-21-13(17)9-5-7-11-12(16(20)23-15(11)19)8-6-10-14(18)22-4-2/h11-12H,3-10H2,1-2H3/t11-,12+
InChIKeyVUUMEDAYCWJFFA-TXEJJXNPSA-N
MW328.36 g/mol
LogP1.77
Rot. Bonds10

About ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate

ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate (PubChem CID 135079459) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate
PubChem CID135079459
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Nameethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1C(=O)OC(=O)[C@@H]1CCCC(=O)OCC
InChIInChI=1S/C16H24O7/c1-3-21-13(17)9-5-7-11-12(16(20)23-15(11)19)8-6-10-14(18)22-4-2/h11-12H,3-10H2,1-2H3/t11-,12+
InChIKeyVUUMEDAYCWJFFA-TXEJJXNPSA-N
XLogP1.77
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diisononyl hexahydrophthalate
CID 11524680
5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
alpha-Hexyl-gamma-butyrolactone
CID 86736
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
Dodecylsuccinic anhydride
CID 98107
3-Decyldihydro-2,5-furandione
CID 86743
2,5-Furandione, 3-hexadecyldihydro-
CID 77868
2,5-Furandione, dihydro-3-octyl-
CID 77869
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate?
The IUPAC name of ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate (CID 135079459) is ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate?
The canonical SMILES for ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate is CCOC(=O)CCC[C@@H]1C(=O)OC(=O)[C@@H]1CCCC(=O)OCC.
What is the InChIKey of ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate?
The InChIKey is VUUMEDAYCWJFFA-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H24O7/c1-3-21-13(17)9-5-7-11-12(16(20)23-15(11)19)8-6-10-14(18)22-4-2/h11-12H,3-10H2,1-2H3/t11-,12+.
What are the key properties of ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate?
ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate has a molecular weight of 328.36 g/mol, XLogP of 1.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,4R)-4-(4-ethoxy-4-oxobutyl)-2,5-dioxooxolan-3-yl]butanoate is sourced from PubChem (CID 135079459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).