2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate

C18H29NO6 — CID 88968022

IUPAC2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate
SMILESC=CC(=O)OCCNC(=O)OCCOC(=O)C(C=C(C)C)C(C)(C)C
InChIInChI=1S/C18H29NO6/c1-7-15(20)23-9-8-19-17(22)25-11-10-24-16(21)14(12-13(2)3)18(4,5)6/h7,12,14H,1,8-11H2,2-6H3,(H,19,22)
InChIKeyPYXXVHHAISSVHA-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.61
Rot. Bonds9

About 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate

2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate (PubChem CID 88968022) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate
PubChem CID88968022
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate
SMILESC=CC(=O)OCCNC(=O)OCCOC(=O)C(C=C(C)C)C(C)(C)C
InChIInChI=1S/C18H29NO6/c1-7-15(20)23-9-8-19-17(22)25-11-10-24-16(21)14(12-13(2)3)18(4,5)6/h7,12,14H,1,8-11H2,2-6H3,(H,19,22)
InChIKeyPYXXVHHAISSVHA-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl 2-tert-butyl-4-methylpent-3-enoate
CID 89020889
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate
CID 155382195
2-acetamidoethyl prop-2-enoate
CID 23089005
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate
CID 162475101
2-acetamidoethyl prop-2-enoate;ethane
CID 158515563
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-[(but-2-en-2-ylamino)oxycarbonylamino]ethyl prop-2-enoate
CID 91094626

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate?
The IUPAC name of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate (CID 88968022) is 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate.
What is the SMILES notation for 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate?
The canonical SMILES for 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate is C=CC(=O)OCCNC(=O)OCCOC(=O)C(C=C(C)C)C(C)(C)C.
What is the InChIKey of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate?
The InChIKey is PYXXVHHAISSVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-7-15(20)23-9-8-19-17(22)25-11-10-24-16(21)14(12-13(2)3)18(4,5)6/h7,12,14H,1,8-11H2,2-6H3,(H,19,22).
What are the key properties of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate?
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate has a molecular weight of 355.43 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate is sourced from PubChem (CID 88968022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).