3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate

C24H43NO6 — CID 58422363

IUPAC3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCCCCCC(=O)OCCCC1CCCCC1
InChIInChI=1S/C24H43NO6/c1-4-24(2,3)22(27)30-19-16-25-23(28)31-17-10-6-9-15-21(26)29-18-11-14-20-12-7-5-8-13-20/h20H,4-19H2,1-3H3,(H,25,28)
InChIKeyLTKKFDQWCVSCNZ-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.16
Rot. Bonds15

About 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate

3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate (PubChem CID 58422363) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate.

Molecular Properties

Compound Name3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
PubChem CID58422363
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Name3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCCCCCC(=O)OCCCC1CCCCC1
InChIInChI=1S/C24H43NO6/c1-4-24(2,3)22(27)30-19-16-25-23(28)31-17-10-6-9-15-21(26)29-18-11-14-20-12-7-5-8-13-20/h20H,4-19H2,1-3H3,(H,25,28)
InChIKeyLTKKFDQWCVSCNZ-UHFFFAOYSA-N
XLogP5.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 123668561
2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 158147330
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
4-cycloheptylbutyl butanoate
CID 54174835
butyl 4-cyclopentylbutanoate
CID 175866077
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 161373038
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
decakis[2-[[6-(2-ethylhexoxy)-6-oxohexoxy]carbonylamino]ethyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid
CID 159184921

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The IUPAC name of 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate (CID 58422363) is 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate.
What is the SMILES notation for 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The canonical SMILES for 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate is CCC(C)(C)C(=O)OCCNC(=O)OCCCCCC(=O)OCCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
The InChIKey is LTKKFDQWCVSCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO6/c1-4-24(2,3)22(27)30-19-16-25-23(28)31-17-10-6-9-15-21(26)29-18-11-14-20-12-7-5-8-13-20/h20H,4-19H2,1-3H3,(H,25,28).
What are the key properties of 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?
3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate has a molecular weight of 441.61 g/mol, XLogP of 5.16, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate is sourced from PubChem (CID 58422363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).