1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate

C18H29NO8 — CID 155382195

IUPAC1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate
SMILESC=CC(=O)OCCNC(=O)OCCOC(=O)CC(C)(C)C(C)(C)C(=O)OC
InChIInChI=1S/C18H29NO8/c1-7-13(20)25-9-8-19-16(23)27-11-10-26-14(21)12-17(2,3)18(4,5)15(22)24-6/h7H,1,8-12H2,2-6H3,(H,19,23)
InChIKeyYYUBLULJEKZFQK-UHFFFAOYSA-N
MW387.43 g/mol
LogP1.60
Rot. Bonds11

About 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate

1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate (PubChem CID 155382195) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate
PubChem CID155382195
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate
SMILESC=CC(=O)OCCNC(=O)OCCOC(=O)CC(C)(C)C(C)(C)C(=O)OC
InChIInChI=1S/C18H29NO8/c1-7-13(20)25-9-8-19-16(23)27-11-10-26-14(21)12-17(2,3)18(4,5)15(22)24-6/h7H,1,8-12H2,2-6H3,(H,19,23)
InChIKeyYYUBLULJEKZFQK-UHFFFAOYSA-N
XLogP1.60
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
CID 88854736
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate
CID 88968022
2-[2-(2-methoxyethyldisulfanyl)ethoxycarbonylamino]ethyl prop-2-enoate
CID 139453995
2-[2-[2-[2-[2-(3-trimethoxysilylpropylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 162702779
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 118331547
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate (CID 155382195) is 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate is C=CC(=O)OCCNC(=O)OCCOC(=O)CC(C)(C)C(C)(C)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate?
The InChIKey is YYUBLULJEKZFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO8/c1-7-13(20)25-9-8-19-16(23)27-11-10-26-14(21)12-17(2,3)18(4,5)15(22)24-6/h7H,1,8-12H2,2-6H3,(H,19,23).
What are the key properties of 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate?
1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate has a molecular weight of 387.43 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate is sourced from PubChem (CID 155382195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).