1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate

C19H36O4 — CID 91725837

IUPAC1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C19H36O4/c1-7-19(8-2,17(20)22-9-3)18(21)23-14-13-16(6)12-10-11-15(4)5/h15-16H,7-14H2,1-6H3
InChIKeyIJXUIRZKXSUTAO-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.75
Rot. Bonds12

About 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate

1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate (PubChem CID 91725837) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate
PubChem CID91725837
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C19H36O4/c1-7-19(8-2,17(20)22-9-3)18(21)23-14-13-16(6)12-10-11-15(4)5/h15-16H,7-14H2,1-6H3
InChIKeyIJXUIRZKXSUTAO-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91691790
3,7,11,15-tetramethylhexadecyl 2-hydroxy-2-methylpropanoate
CID 166505156
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate
CID 139655789
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
3,7-dimethyloctyl pentanoate
CID 3022687
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123
3,7-dimethyloctyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59620737

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate (CID 91725837) is 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate is CCOC(=O)C(CC)(CC)C(=O)OCCC(C)CCCC(C)C.
What is the InChIKey of 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate?
The InChIKey is IJXUIRZKXSUTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-7-19(8-2,17(20)22-9-3)18(21)23-14-13-16(6)12-10-11-15(4)5/h15-16H,7-14H2,1-6H3.
What are the key properties of 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate?
1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate has a molecular weight of 328.49 g/mol, XLogP of 4.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91725837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).