dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate

C17H30O7 — CID 15670773

IUPACdimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate
SMILESCOC(=O)C[C@H](C(=O)CC[C@H](CC(OC)OC)C(C)C)C(=O)OC
InChIInChI=1S/C17H30O7/c1-11(2)12(9-16(22-4)23-5)7-8-14(18)13(17(20)24-6)10-15(19)21-3/h11-13,16H,7-10H2,1-6H3/t12-,13-/m1/s1
InChIKeyRMLUPHWGGYVINI-CHWSQXEVSA-N
MW346.42 g/mol
LogP1.97
Rot. Bonds12

About dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate

dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate (PubChem CID 15670773) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate
PubChem CID15670773
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Namedimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate
SMILESCOC(=O)C[C@H](C(=O)CC[C@H](CC(OC)OC)C(C)C)C(=O)OC
InChIInChI=1S/C17H30O7/c1-11(2)12(9-16(22-4)23-5)7-8-14(18)13(17(20)24-6)10-15(19)21-3/h11-13,16H,7-10H2,1-6H3/t12-,13-/m1/s1
InChIKeyRMLUPHWGGYVINI-CHWSQXEVSA-N
XLogP1.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-Acetyl-3,4-dimethyl-5-oxooxolan-2-yl) octanoate
CID 455290
Ethyl 3-oxo-2-(2-oxocyclopentyl)butanoate
CID 15741606
Dimethyl-2-heptanoylsuccinate
CID 13049532
Butanedioic acid, (1-oxopentyl)-, diethyl ester
CID 11821267
Diethyl 2-octanoylbutanedioate
CID 21838828
Diethyl (4-ethyl-3-oxooctan-2-yl)propanedioate
CID 45382045
Dimethyl 2-hexanoylbutanedioate
CID 45382050
Dimethyl 2-(2-ethylhexanoyl)butanedioate
CID 45382058
Dimethyl 2-decanoylbutanedioate
CID 45382061
Diethyl (3-oxotridecan-2-yl)propanedioate
CID 45382062
Diethyl (3-oxooctan-2-yl)propanedioate
CID 45382064
Methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate
CID 91208075

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate?
The IUPAC name of dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate (CID 15670773) is dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate is COC(=O)C[C@H](C(=O)CC[C@H](CC(OC)OC)C(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate?
The InChIKey is RMLUPHWGGYVINI-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H30O7/c1-11(2)12(9-16(22-4)23-5)7-8-14(18)13(17(20)24-6)10-15(19)21-3/h11-13,16H,7-10H2,1-6H3/t12-,13-/m1/s1.
What are the key properties of dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate?
dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate has a molecular weight of 346.42 g/mol, XLogP of 1.97, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(4R)-6,6-dimethoxy-4-propan-2-ylhexanoyl]butanedioate is sourced from PubChem (CID 15670773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).