3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate

C20H32N2O8 — CID 58975893

IUPAC3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOC(=O)NCCCCCCNC(=O)OCCCOC(=O)C=C
InChIInChI=1S/C20H32N2O8/c1-3-17(23)27-13-9-15-29-19(25)21-11-7-5-6-8-12-22-20(26)30-16-10-14-28-18(24)4-2/h3-4H,1-2,5-16H2,(H,21,25)(H,22,26)
InChIKeyVXYPRTRCJZUJSY-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.24
Rot. Bonds17

About 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate

3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate (PubChem CID 58975893) has the molecular formula C20H32N2O8 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
PubChem CID58975893
Molecular FormulaC20H32N2O8
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Name3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOC(=O)NCCCCCCNC(=O)OCCCOC(=O)C=C
InChIInChI=1S/C20H32N2O8/c1-3-17(23)27-13-9-15-29-19(25)21-11-7-5-6-8-12-22-20(26)30-16-10-14-28-18(24)4-2/h3-4H,1-2,5-16H2,(H,21,25)(H,22,26)
InChIKeyVXYPRTRCJZUJSY-UHFFFAOYSA-N
XLogP2.24
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.24
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'}

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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
5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730
9-(iodooxycarbonylamino)nonyl prop-2-enoate
CID 154989530
4-(iodooxycarbonylamino)butyl prop-2-enoate
CID 154989529
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
CID 88854736
2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2,4,6-trioxo-3,5-bis[6-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 102032461
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate?
The IUPAC name of 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate (CID 58975893) is 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate?
The canonical SMILES for 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate is C=CC(=O)OCCCOC(=O)NCCCCCCNC(=O)OCCCOC(=O)C=C.
What is the InChIKey of 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate?
The InChIKey is VXYPRTRCJZUJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O8/c1-3-17(23)27-13-9-15-29-19(25)21-11-7-5-6-8-12-22-20(26)30-16-10-14-28-18(24)4-2/h3-4H,1-2,5-16H2,(H,21,25)(H,22,26).
What are the key properties of 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate?
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate has a molecular weight of 428.48 g/mol, XLogP of 2.24, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate is sourced from PubChem (CID 58975893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).