4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate

C16H24O7 — CID 90753854

IUPAC4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCCCC(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C16H24O7/c1-16(2,3)11-15(20)23-14(19)7-5-6-10-22-13(18)9-8-12(17)21-4/h8-9H,5-7,10-11H2,1-4H3
InChIKeyCRIBVPVWYGYOJW-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.94
Rot. Bonds8

About 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate

4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate (PubChem CID 90753854) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate
PubChem CID90753854
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCCCC(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C16H24O7/c1-16(2,3)11-15(20)23-14(19)7-5-6-10-22-13(18)9-8-12(17)21-4/h8-9H,5-7,10-11H2,1-4H3
InChIKeyCRIBVPVWYGYOJW-UHFFFAOYSA-N
XLogP1.94
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90749240
1-O-methyl 4-O-[5-oxo-5-tri(propan-2-yl)silyloxypentyl] but-2-enedioate
CID 91313467
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 91262024
1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate
CID 87707274
4-O-[2-(2,2-dimethylpropanoyloxy)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 91552122
4-bromobutyl 3,3-dimethylbutanoate
CID 121289442
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376

Frequently Asked Questions

What is the IUPAC name of 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate (CID 90753854) is 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCCCC(=O)OC(=O)CC(C)(C)C.
What is the InChIKey of 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate?
The InChIKey is CRIBVPVWYGYOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-16(2,3)11-15(20)23-14(19)7-5-6-10-22-13(18)9-8-12(17)21-4/h8-9H,5-7,10-11H2,1-4H3.
What are the key properties of 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate?
4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate has a molecular weight of 328.36 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 90753854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).