1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate

C15H26O4 — CID 134993700

IUPAC1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
SMILESCOC(=O)CCCCC/C=C/CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-15(2,3)19-14(17)12-10-8-6-5-7-9-11-13(16)18-4/h8,10H,5-7,9,11-12H2,1-4H3/b10-8+
InChIKeyNXFDYEQPICHWPR-CSKARUKUSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds8

About 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate

1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate (PubChem CID 134993700) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate.

Molecular Properties

Compound Name1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
PubChem CID134993700
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
SMILESCOC(=O)CCCCC/C=C/CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-15(2,3)19-14(17)12-10-8-6-5-7-9-11-13(16)18-4/h8,10H,5-7,9,11-12H2,1-4H3/b10-8+
InChIKeyNXFDYEQPICHWPR-CSKARUKUSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-hexacos-3-enedioate
CID 118195406
dimethyl (E)-non-3-enedioate
CID 14690983
dimethyl (E)-triacont-15-enedioate
CID 10767955
tert-butyl (Z)-triacont-21-enoate
CID 132563275
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-hexadec-11-enoate
CID 5364696

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate?
The IUPAC name of 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate (CID 134993700) is 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate.
What is the SMILES notation for 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate?
The canonical SMILES for 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate is COC(=O)CCCCC/C=C/CC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate?
The InChIKey is NXFDYEQPICHWPR-CSKARUKUSA-N. The full InChI is InChI=1S/C15H26O4/c1-15(2,3)19-14(17)12-10-8-6-5-7-9-11-13(16)18-4/h8,10H,5-7,9,11-12H2,1-4H3/b10-8+.
What are the key properties of 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate?
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate is sourced from PubChem (CID 134993700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).