1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane

C13H22N2O5 — CID 87570156

IUPAC1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
SMILESC=CC(=O)OC(C)OC(N)=O.CCCCCCN=C=O
InChIInChI=1S/C7H13NO.C6H9NO4/c1-2-3-4-5-6-8-7-9;1-3-5(8)10-4(2)11-6(7)9/h2-6H2,1H3;3-4H,1H2,2H3,(H2,7,9)
InChIKeyJKOYUVCDHBAAJU-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.06
Rot. Bonds8

About 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane

1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane (PubChem CID 87570156) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane.

Molecular Properties

Compound Name1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
PubChem CID87570156
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
SMILESC=CC(=O)OC(C)OC(N)=O.CCCCCCN=C=O
InChIInChI=1S/C7H13NO.C6H9NO4/c1-2-3-4-5-6-8-7-9;1-3-5(8)10-4(2)11-6(7)9/h2-6H2,1H3;3-4H,1H2,2H3,(H2,7,9)
InChIKeyJKOYUVCDHBAAJU-UHFFFAOYSA-N
XLogP2.06
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate
CID 150764031
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
1-isocyanatodotriacontane
CID 87857577
1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 159664397
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800
dodecan-3-yl prop-2-enoate
CID 543279
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane?
The IUPAC name of 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane (CID 87570156) is 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane.
What is the SMILES notation for 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane?
The canonical SMILES for 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane is C=CC(=O)OC(C)OC(N)=O.CCCCCCN=C=O.
What is the InChIKey of 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane?
The InChIKey is JKOYUVCDHBAAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C6H9NO4/c1-2-3-4-5-6-8-7-9;1-3-5(8)10-4(2)11-6(7)9/h2-6H2,1H3;3-4H,1H2,2H3,(H2,7,9).
What are the key properties of 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane?
1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane has a molecular weight of 286.33 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane is sourced from PubChem (CID 87570156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).