2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate

C26H52O2 — CID 162691124

IUPAC2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
SMILESCCCC(OC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H52O2/c1-13-14-22(26(10,11)12)28-23(27)21(20(3)18-25(7,8)9)16-15-19(2)17-24(4,5)6/h19-22H,13-18H2,1-12H3
InChIKeyKZTCDCOOPWMUOX-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.29
Rot. Bonds10

About 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate

2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate (PubChem CID 162691124) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate.

Molecular Properties

Compound Name2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
PubChem CID162691124
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
SMILESCCCC(OC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H52O2/c1-13-14-22(26(10,11)12)28-23(27)21(20(3)18-25(7,8)9)16-15-19(2)17-24(4,5)6/h19-22H,13-18H2,1-12H3
InChIKeyKZTCDCOOPWMUOX-UHFFFAOYSA-N
XLogP8.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate with MolForge

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Related Compounds

(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate
CID 86308469
2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane
CID 158354256
2,2-dimethylhexan-3-yl N-methylcarbamate
CID 175749324
2,2-dimethylheptan-3-yl carbamate
CID 175434709
bis(2,2-dimethylheptan-3-yl) hexanedioate
CID 10222539
2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate
CID 123338259
(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
CID 3020767
hexane;2,2,4-trimethyloctane
CID 174278610
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
CID 167430844
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
2,2,4,6-tetramethylnonan-5-ol
CID 156689294
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate
CID 167430842

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
The IUPAC name of 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate (CID 162691124) is 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate.
What is the SMILES notation for 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
The canonical SMILES for 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate is CCCC(OC(=O)C(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
The InChIKey is KZTCDCOOPWMUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-13-14-22(26(10,11)12)28-23(27)21(20(3)18-25(7,8)9)16-15-19(2)17-24(4,5)6/h19-22H,13-18H2,1-12H3.
What are the key properties of 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate has a molecular weight of 396.70 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate is sourced from PubChem (CID 162691124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).