methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate

C18H29NO6 — CID 25214799

IUPACmethyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate
SMILESC=C[C@H](CC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)OC(C)=O
InChIInChI=1S/C18H29NO6/c1-7-14(24-13(2)20)11-9-8-10-12-15(16(21)23-6)19-17(22)25-18(3,4)5/h7-8,10,14-15H,1,9,11-12H2,2-6H3,(H,19,22)/b10-8+/t14-,15+/m1/s1
InChIKeyWTTFFJHPEPGXHM-SUMGSTKGSA-N
MW355.43 g/mol
LogP2.90
Rot. Bonds9

About methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate

methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate (PubChem CID 25214799) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate.

Molecular Properties

Compound Namemethyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate
PubChem CID25214799
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Namemethyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate
SMILESC=C[C@H](CC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)OC(C)=O
InChIInChI=1S/C18H29NO6/c1-7-14(24-13(2)20)11-9-8-10-12-15(16(21)23-6)19-17(22)25-18(3,4)5/h7-8,10,14-15H,1,9,11-12H2,2-6H3,(H,19,22)/b10-8+/t14-,15+/m1/s1
InChIKeyWTTFFJHPEPGXHM-SUMGSTKGSA-N
XLogP2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
(2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid
CID 25214795
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
CID 11311830
methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 141494210
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
CID 24813413
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate?
The IUPAC name of methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate (CID 25214799) is methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate.
What is the SMILES notation for methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate?
The canonical SMILES for methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate is C=C[C@H](CC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)OC(C)=O.
What is the InChIKey of methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate?
The InChIKey is WTTFFJHPEPGXHM-SUMGSTKGSA-N. The full InChI is InChI=1S/C18H29NO6/c1-7-14(24-13(2)20)11-9-8-10-12-15(16(21)23-6)19-17(22)25-18(3,4)5/h7-8,10,14-15H,1,9,11-12H2,2-6H3,(H,19,22)/b10-8+/t14-,15+/m1/s1.
What are the key properties of methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate?
methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate has a molecular weight of 355.43 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate is sourced from PubChem (CID 25214799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).