diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate

C16H26O5 — CID 129387947

IUPACdiethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate
SMILESCCC[C@H]1CC[C@H](C(C(=O)OCC)C(=O)OCC)CC1=O
InChIInChI=1S/C16H26O5/c1-4-7-11-8-9-12(10-13(11)17)14(15(18)20-5-2)16(19)21-6-3/h11-12,14H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeySELUUDNCHATWOF-RYUDHWBXSA-N
MW298.38 g/mol
LogP2.51
Rot. Bonds7

About diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate

diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate (PubChem CID 129387947) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate
PubChem CID129387947
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namediethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate
SMILESCCC[C@H]1CC[C@H](C(C(=O)OCC)C(=O)OCC)CC1=O
InChIInChI=1S/C16H26O5/c1-4-7-11-8-9-12(10-13(11)17)14(15(18)20-5-2)16(19)21-6-3/h11-12,14H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeySELUUDNCHATWOF-RYUDHWBXSA-N
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(4-methoxycyclohexyl)propanedioate
CID 166470124
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate
CID 102482179
ethyl 2-cyclopropyl-2-fluoroacetate
CID 171409758
ethyl 3-oxo-4-propylazepane-1-carboxylate
CID 59197988
propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one
CID 18784426
diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate
CID 59254006
diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate
CID 139777855
5-(4-ethoxyphenyl)-2-propylcyclohexan-1-one
CID 2838181
ethyl (2S)-2-amino-3,3-dicyclopropylpropanoate
CID 166888475
ethyl (2R,3R)-3-acetyloxy-2-bromo-3-cyclopropylpropanoate
CID 139791795
ethyl 2,3-dibromo-3-cyclopropylpropanoate
CID 171562539
ethyl 3-cyclopropyl-2-fluoro-3-hydroxypropanoate
CID 79367296

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate?
The IUPAC name of diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate (CID 129387947) is diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate is CCC[C@H]1CC[C@H](C(C(=O)OCC)C(=O)OCC)CC1=O.
What is the InChIKey of diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate?
The InChIKey is SELUUDNCHATWOF-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-7-11-8-9-12(10-13(11)17)14(15(18)20-5-2)16(19)21-6-3/h11-12,14H,4-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate?
diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate has a molecular weight of 298.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,4S)-3-oxo-4-propylcyclohexyl]propanedioate is sourced from PubChem (CID 129387947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).