1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate

C26H43NO6 — CID 67694815

IUPAC1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate
SMILESC=CCOC(=O)C(CCCC1CCCCC1)(CCC(N)C(=O)OC(C)(C)C)C(=O)OCC=C
InChIInChI=1S/C26H43NO6/c1-6-18-31-23(29)26(24(30)32-19-7-2,16-11-14-20-12-9-8-10-13-20)17-15-21(27)22(28)33-25(3,4)5/h6-7,20-21H,1-2,8-19,27H2,3-5H3
InChIKeyCEWNVTJDHMFFRI-UHFFFAOYSA-N
MW465.63 g/mol
LogP4.63
Rot. Bonds14

About 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate

1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate (PubChem CID 67694815) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate
PubChem CID67694815
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Name1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate
SMILESC=CCOC(=O)C(CCCC1CCCCC1)(CCC(N)C(=O)OC(C)(C)C)C(=O)OCC=C
InChIInChI=1S/C26H43NO6/c1-6-18-31-23(29)26(24(30)32-19-7-2,16-11-14-20-12-9-8-10-13-20)17-15-21(27)22(28)33-25(3,4)5/h6-7,20-21H,1-2,8-19,27H2,3-5H3
InChIKeyCEWNVTJDHMFFRI-UHFFFAOYSA-N
XLogP4.63
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate with MolForge

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Related Compounds

5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 57119073
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
tert-butyl 2-amino-3-piperidin-3-ylpropanoate
CID 57429451
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
CID 126559741
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154154666
tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate
CID 69494303
(2R)-2-amino-1-cyclohexyl-4,4-dimethylpentan-3-one
CID 121368311
tert-butyl 2-amino-4-cyclopentyl-4-oxobutanoate
CID 104749788
tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate
CID 173240680

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate (CID 67694815) is 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate is C=CCOC(=O)C(CCCC1CCCCC1)(CCC(N)C(=O)OC(C)(C)C)C(=O)OCC=C.
What is the InChIKey of 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate?
The InChIKey is CEWNVTJDHMFFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO6/c1-6-18-31-23(29)26(24(30)32-19-7-2,16-11-14-20-12-9-8-10-13-20)17-15-21(27)22(28)33-25(3,4)5/h6-7,20-21H,1-2,8-19,27H2,3-5H3.
What are the key properties of 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate?
1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate has a molecular weight of 465.63 g/mol, XLogP of 4.63, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate is sourced from PubChem (CID 67694815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).