[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate

C42H84O2 — CID 138505726

IUPAC[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)C(=O)OC[C@@](C)(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C42H84O2/c1-7-11-15-19-23-25-28-32-36-41(5,35-31-27-21-17-13-9-3)39-44-40(43)42(6,37-33-29-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h7-39H2,1-6H3/t41-,42?/m0/s1
InChIKeyVYBNOTSAEVAKFL-DYJLHVNUSA-N
MW621.13 g/mol
LogP15.10
Rot. Bonds35

About [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate

[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate (PubChem CID 138505726) has the molecular formula C42H84O2 and a molecular weight of 621.13 g/mol. Its IUPAC name is [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate.

Molecular Properties

Compound Name[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
PubChem CID138505726
Molecular FormulaC42H84O2
Molecular Weight621.13 g/mol
Exact Mass620.65
IUPAC Name[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)C(=O)OC[C@@](C)(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C42H84O2/c1-7-11-15-19-23-25-28-32-36-41(5,35-31-27-21-17-13-9-3)39-44-40(43)42(6,37-33-29-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h7-39H2,1-6H3/t41-,42?/m0/s1
InChIKeyVYBNOTSAEVAKFL-DYJLHVNUSA-N
XLogP15.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 515.10
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

(2-methyl-2-octyldodecyl) acetate
CID 138503914
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-methyl-2-octyldodecyl) pentanoate
CID 138503854
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate?
The IUPAC name of [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate (CID 138505726) is [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate.
What is the SMILES notation for [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate?
The canonical SMILES for [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate is CCCCCCCCCCC(C)(CCCCCCCC)C(=O)OC[C@@](C)(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate?
The InChIKey is VYBNOTSAEVAKFL-DYJLHVNUSA-N. The full InChI is InChI=1S/C42H84O2/c1-7-11-15-19-23-25-28-32-36-41(5,35-31-27-21-17-13-9-3)39-44-40(43)42(6,37-33-29-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h7-39H2,1-6H3/t41-,42?/m0/s1.
What are the key properties of [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate?
[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate has a molecular weight of 621.13 g/mol, XLogP of 15.10, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate is sourced from PubChem (CID 138505726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).