4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate

C16H27FO4 — CID 59148038

IUPAC4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate
SMILESC=CCCC(F)CCC(CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H27FO4/c1-6-7-8-13(17)10-9-12(15(19)20-5)11-14(18)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3
InChIKeyTYBRJPXUVDDOOG-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.59
Rot. Bonds9

About 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate

4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate (PubChem CID 59148038) has the molecular formula C16H27FO4 and a molecular weight of 302.39 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate
PubChem CID59148038
Molecular FormulaC16H27FO4
Molecular Weight302.39 g/mol
Exact Mass302.19
IUPAC Name4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate
SMILESC=CCCC(F)CCC(CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H27FO4/c1-6-7-8-13(17)10-9-12(15(19)20-5)11-14(18)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3
InChIKeyTYBRJPXUVDDOOG-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
tert-butyl 3-methoxycarbonyloxypent-4-enoate
CID 10944257
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 100957165
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)hexyl] (2S)-2-prop-2-enylbutanedioate
CID 118867325
4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate
CID 147810304
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate (CID 59148038) is 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate is C=CCCC(F)CCC(CC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate?
The InChIKey is TYBRJPXUVDDOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO4/c1-6-7-8-13(17)10-9-12(15(19)20-5)11-14(18)21-16(2,3)4/h6,12-13H,1,7-11H2,2-5H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate?
4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate has a molecular weight of 302.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate is sourced from PubChem (CID 59148038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).