5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate

C18H32O4 — CID 91707265

IUPAC5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C18H32O4/c1-6-7-8-9-11-15(4)21-17(19)12-10-13-18(20)22-16(5)14(2)3/h9,11,14-16H,6-8,10,12-13H2,1-5H3/b11-9+
InChIKeyBZAQHJVZGCTKGM-PKNBQFBNSA-N
MW312.45 g/mol
LogP4.42
Rot. Bonds11

About 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate

5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate (PubChem CID 91707265) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate
PubChem CID91707265
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C18H32O4/c1-6-7-8-9-11-15(4)21-17(19)12-10-13-18(20)22-16(5)14(2)3/h9,11,14-16H,6-8,10,12-13H2,1-5H3/b11-9+
InChIKeyBZAQHJVZGCTKGM-PKNBQFBNSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.42
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'}

Analyze 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate with MolForge

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Related Compounds

Dichotellate A
CID 52921874
Dichotellate B
CID 52921875
methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
CID 162867535
Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303
Glutaric acid, 1,1,1-trifluoroprop-2-yl oct-3-en-2-yl ester
CID 91734371
Glutaric acid, 2,2,3,3-tetrafluoropropyl oct-3-en-2-yl ester
CID 91736561
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl oct-3-en-2-yl ester
CID 91742882
Glutaric acid, di(neryl) ester
CID 91694958
Glutaric acid, 1,1,1-trifluoroprop-2-yl geranyl ester
CID 91694942
Glutaric acid, 1,1,1-trifluoroprop-2-yl neryl ester
CID 91694945
Cyclobutanecarboxylic acid, oct-3-en-2-yl ester
CID 5353090

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate?
The IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate (CID 91707265) is 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate.
What is the SMILES notation for 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate?
The canonical SMILES for 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate is CCCC/C=C/C(C)OC(=O)CCCC(=O)OC(C)C(C)C.
What is the InChIKey of 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate?
The InChIKey is BZAQHJVZGCTKGM-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-7-8-9-11-15(4)21-17(19)12-10-13-18(20)22-16(5)14(2)3/h9,11,14-16H,6-8,10,12-13H2,1-5H3/b11-9+.
What are the key properties of 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate?
5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbutan-2-yl) 1-O-[(E)-oct-3-en-2-yl] pentanedioate is sourced from PubChem (CID 91707265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).