1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate

C17H32O4 — CID 173163104

IUPAC1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
SMILESCCCCOC(=O)C(C)CCCCC(C)C(=O)OC(C)C
InChIInChI=1S/C17H32O4/c1-6-7-12-20-16(18)14(4)10-8-9-11-15(5)17(19)21-13(2)3/h13-15H,6-12H2,1-5H3
InChIKeyLVHLJAJIFNXCKH-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.11
Rot. Bonds11

About 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate

1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate (PubChem CID 173163104) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate.

Molecular Properties

Compound Name1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
PubChem CID173163104
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
SMILESCCCCOC(=O)C(C)CCCCC(C)C(=O)OC(C)C
InChIInChI=1S/C17H32O4/c1-6-7-12-20-16(18)14(4)10-8-9-11-15(5)17(19)21-13(2)3/h13-15H,6-12H2,1-5H3
InChIKeyLVHLJAJIFNXCKH-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.11
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 2-methyloctanoate
CID 54180722
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
5-methylhexyl 2-methylheptanoate
CID 18757740
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
dibutyl 2-methyldodecanedioate
CID 87116818
propyl 2-methylhexanoate
CID 15464658
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
diheptyl 2-methyltridecanedioate
CID 87116309
dioctyl 2-methylnonadecanedioate
CID 87117577

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate?
The IUPAC name of 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate (CID 173163104) is 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate.
What is the SMILES notation for 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate?
The canonical SMILES for 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate is CCCCOC(=O)C(C)CCCCC(C)C(=O)OC(C)C.
What is the InChIKey of 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate?
The InChIKey is LVHLJAJIFNXCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-6-7-12-20-16(18)14(4)10-8-9-11-15(5)17(19)21-13(2)3/h13-15H,6-12H2,1-5H3.
What are the key properties of 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate?
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate is sourced from PubChem (CID 173163104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).