diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate

C20H36O6 — CID 134999994

IUPACdiethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate
SMILESCCCCCC[C@@H](OC1CCC[C@H](C)O1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H36O6/c1-5-8-9-10-13-16(26-17-14-11-12-15(4)25-17)18(19(21)23-6-2)20(22)24-7-3/h15-18H,5-14H2,1-4H3/t15-,16+,17?/m0/s1
InChIKeyDJXQSVOVJPLKAN-RTKIROINSA-N
MW372.50 g/mol
LogP4.00
Rot. Bonds12

About diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate

diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate (PubChem CID 134999994) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate
PubChem CID134999994
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Namediethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate
SMILESCCCCCC[C@@H](OC1CCC[C@H](C)O1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H36O6/c1-5-8-9-10-13-16(26-17-14-11-12-15(4)25-17)18(19(21)23-6-2)20(22)24-7-3/h15-18H,5-14H2,1-4H3/t15-,16+,17?/m0/s1
InChIKeyDJXQSVOVJPLKAN-RTKIROINSA-N
XLogP4.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-6-methyloxane
CID 160930984
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
(1S)-1-[(2R)-6-ethoxyoxan-2-yl]undecan-1-ol
CID 24773219
cyclopropyl 2-hexyldecanoate
CID 174570245
diethyl 2-(4-methylundecan-2-yl)propanedioate
CID 118536078
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-[(2R,6S)-6-tert-butyloxan-2-yl]oxypropanoate
CID 15827852
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
ethyl 2-(cyclohexylamino)nonanoate
CID 63524115
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
2-octyldodecyl cyclopentanecarboxylate
CID 141463974

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate (CID 134999994) is diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate is CCCCCC[C@@H](OC1CCC[C@H](C)O1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate?
The InChIKey is DJXQSVOVJPLKAN-RTKIROINSA-N. The full InChI is InChI=1S/C20H36O6/c1-5-8-9-10-13-16(26-17-14-11-12-15(4)25-17)18(19(21)23-6-2)20(22)24-7-3/h15-18H,5-14H2,1-4H3/t15-,16+,17?/m0/s1.
What are the key properties of diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate?
diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate has a molecular weight of 372.50 g/mol, XLogP of 4.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-1-[(6S)-6-methyloxan-2-yl]oxyheptyl]propanedioate is sourced from PubChem (CID 134999994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).