(5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate

C23H46O2 — CID 139372202

IUPAC(5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate
SMILESCCC(C)(C)CCCCCCCC(=O)OCC(CCC(C)C)C(C)C
InChIInChI=1S/C23H46O2/c1-8-23(6,7)17-13-11-9-10-12-14-22(24)25-18-21(20(4)5)16-15-19(2)3/h19-21H,8-18H2,1-7H3
InChIKeyMDALQTZYEJNKKS-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.40
Rot. Bonds15

About (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate

(5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate (PubChem CID 139372202) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate
PubChem CID139372202
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name(5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate
SMILESCCC(C)(C)CCCCCCCC(=O)OCC(CCC(C)C)C(C)C
InChIInChI=1S/C23H46O2/c1-8-23(6,7)17-13-11-9-10-12-14-22(24)25-18-21(20(4)5)16-15-19(2)3/h19-21H,8-18H2,1-7H3
InChIKeyMDALQTZYEJNKKS-UHFFFAOYSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate
CID 164735886
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate
CID 164735931
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate
CID 164735926
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-[3-(4-methylpiperazin-1-yl)propanoylamino]henicosanedioate
CID 164735891
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate
CID 87117444
bis(3-methylbutyl) tetradecanedioate
CID 87116358
bis(2-methylpentyl) heptanedioate
CID 91718408
2-ethylbutyl 12-methyltridecanoate
CID 24821354
(5-methyl-2-propylhexyl) 16-methylheptadecanoate
CID 152598986
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate?
The IUPAC name of (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate (CID 139372202) is (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate is CCC(C)(C)CCCCCCCC(=O)OCC(CCC(C)C)C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate?
The InChIKey is MDALQTZYEJNKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-8-23(6,7)17-13-11-9-10-12-14-22(24)25-18-21(20(4)5)16-15-19(2)3/h19-21H,8-18H2,1-7H3.
What are the key properties of (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate?
(5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate has a molecular weight of 354.62 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylhexyl) 9,9-dimethylundecanoate is sourced from PubChem (CID 139372202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).