1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate

C14H26O4 — CID 139971649

IUPAC1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
SMILESCCCCOC(=O)CC(C)CC(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-5-6-7-17-13(15)8-12(4)9-14(16)18-10-11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyPOIKUDWOHFJPHM-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds9

About 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate

1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate (PubChem CID 139971649) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
PubChem CID139971649
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
SMILESCCCCOC(=O)CC(C)CC(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-5-6-7-17-13(15)8-12(4)9-14(16)18-10-11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyPOIKUDWOHFJPHM-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-methyldodecanoate
CID 88963101
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
butyl 2-[2-(2-methylpropoxy)ethoxy]acetate
CID 106446661
nonyl 3-methylbutanoate
CID 5463914
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate (CID 139971649) is 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate is CCCCOC(=O)CC(C)CC(=O)OCC(C)C.
What is the InChIKey of 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate?
The InChIKey is POIKUDWOHFJPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-6-7-17-13(15)8-12(4)9-14(16)18-10-11(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate?
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate is sourced from PubChem (CID 139971649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).