ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen

C28H52N2O8 — CID 144663496

IUPACethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen
SMILESC=CC(=O)OCCOC(=O)NCC.C=CC(=O)OCCOC(=O)NCCCC1CC(C)C2CCCC12.CC.[H][H].[H][H]
InChIInChI=1S/C18H29NO4.C8H13NO4.C2H6.2H2/c1-3-17(20)22-10-11-23-18(21)19-9-5-6-14-12-13(2)15-7-4-8-16(14)15;1-3-7(10)12-5-6-13-8(11)9-4-2;1-2;;/h3,13-16H,1,4-12H2,2H3,(H,19,21);3H,1,4-6H2,2H3,(H,9,11);1-2H3;2*1H
InChIKeySQLKGCUKSCBCCH-UHFFFAOYSA-N
MW544.73 g/mol
LogP5.27
Rot. Bonds13

About ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen

ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen (PubChem CID 144663496) has the molecular formula C28H52N2O8 and a molecular weight of 544.73 g/mol. Its IUPAC name is ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen
PubChem CID144663496
Molecular FormulaC28H52N2O8
Molecular Weight544.73 g/mol
Exact Mass544.37
IUPAC Nameethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen
SMILESC=CC(=O)OCCOC(=O)NCC.C=CC(=O)OCCOC(=O)NCCCC1CC(C)C2CCCC12.CC.[H][H].[H][H]
InChIInChI=1S/C18H29NO4.C8H13NO4.C2H6.2H2/c1-3-17(20)22-10-11-23-18(21)19-9-5-6-14-12-13(2)15-7-4-8-16(14)15;1-3-7(10)12-5-6-13-8(11)9-4-2;1-2;;/h3,13-16H,1,4-12H2,2H3,(H,19,21);3H,1,4-6H2,2H3,(H,9,11);1-2H3;2*1H
InChIKeySQLKGCUKSCBCCH-UHFFFAOYSA-N
XLogP5.27
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.27
H-Bond Donors ≤ 52
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'}

Analyze ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 134238587
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
2-[3-[[dimethyl-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propyl]silyl]oxy-dimethylsilyl]propylcarbamoyloxy]ethyl prop-2-enoate
CID 140879603
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730
2-(8-bicyclo[3.2.1]octanylmethylcarbamoyloxy)ethyl prop-2-enoate
CID 139363624
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-[2-[8-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-4-tricyclo[5.2.1.02,6]decanyl]ethylcarbamoyloxy]ethyl prop-2-enoate
CID 155136508

Frequently Asked Questions

What is the IUPAC name of ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen?
The IUPAC name of ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen (CID 144663496) is ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen.
What is the SMILES notation for ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen?
The canonical SMILES for ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen is C=CC(=O)OCCOC(=O)NCC.C=CC(=O)OCCOC(=O)NCCCC1CC(C)C2CCCC12.CC.[H][H].[H][H].
What is the InChIKey of ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen?
The InChIKey is SQLKGCUKSCBCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4.C8H13NO4.C2H6.2H2/c1-3-17(20)22-10-11-23-18(21)19-9-5-6-14-12-13(2)15-7-4-8-16(14)15;1-3-7(10)12-5-6-13-8(11)9-4-2;1-2;;/h3,13-16H,1,4-12H2,2H3,(H,19,21);3H,1,4-6H2,2H3,(H,9,11);1-2H3;2*1H.
What are the key properties of ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen?
ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen has a molecular weight of 544.73 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen is sourced from PubChem (CID 144663496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).