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

C23H44O4 — CID 91691790

IUPAC1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C23H44O4/c1-7-10-11-12-17-26-21(24)23(8-2,9-3)22(25)27-18-16-20(6)15-13-14-19(4)5/h19-20H,7-18H2,1-6H3
InChIKeyCOCOPSZMTOUGFA-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.31
Rot. Bonds16

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

1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate (PubChem CID 91691790) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
PubChem CID91691790
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C23H44O4/c1-7-10-11-12-17-26-21(24)23(8-2,9-3)22(25)27-18-16-20(6)15-13-14-19(4)5/h19-20H,7-18H2,1-6H3
InChIKeyCOCOPSZMTOUGFA-UHFFFAOYSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate
CID 91725837
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
CID 91714977

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate (CID 91691790) is 1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)CCCC(C)C.
What is the InChIKey of 1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate?
The InChIKey is COCOPSZMTOUGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-7-10-11-12-17-26-21(24)23(8-2,9-3)22(25)27-18-16-20(6)15-13-14-19(4)5/h19-20H,7-18H2,1-6H3.
What are the key properties of 1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate?
1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.31, 16 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-hexyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91691790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).