2-hexoxycarbonylprop-2-enoic acid;isocyanic acid

C12H18N2O6 — CID 174881836

IUPAC2-hexoxycarbonylprop-2-enoic acid;isocyanic acid
SMILESC=C(C(=O)O)C(=O)OCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C10H16O4.2CHNO/c1-3-4-5-6-7-14-10(13)8(2)9(11)12;2*2-1-3/h2-7H2,1H3,(H,11,12);2*2H
InChIKeyJYXUKZAWWODCQN-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.55
Rot. Bonds7

About 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid

2-hexoxycarbonylprop-2-enoic acid;isocyanic acid (PubChem CID 174881836) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid.

Molecular Properties

Compound Name2-hexoxycarbonylprop-2-enoic acid;isocyanic acid
PubChem CID174881836
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-hexoxycarbonylprop-2-enoic acid;isocyanic acid
SMILESC=C(C(=O)O)C(=O)OCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C10H16O4.2CHNO/c1-3-4-5-6-7-14-10(13)8(2)9(11)12;2*2-1-3/h2-7H2,1H3,(H,11,12);2*2H
InChIKeyJYXUKZAWWODCQN-UHFFFAOYSA-N
XLogP1.55
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

2-butoxycarbonylprop-2-enoic acid
CID 18618552
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
butyl 2-methylprop-2-enoate;isocyanic acid
CID 172766023
ditridecyl oxalate
CID 18377796
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
isocyanic acid;octyl prop-2-enoate
CID 172701484
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid?
The IUPAC name of 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid (CID 174881836) is 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid.
What is the SMILES notation for 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid?
The canonical SMILES for 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid is C=C(C(=O)O)C(=O)OCCCCCC.N=C=O.N=C=O.
What is the InChIKey of 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid?
The InChIKey is JYXUKZAWWODCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.2CHNO/c1-3-4-5-6-7-14-10(13)8(2)9(11)12;2*2-1-3/h2-7H2,1H3,(H,11,12);2*2H.
What are the key properties of 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid?
2-hexoxycarbonylprop-2-enoic acid;isocyanic acid has a molecular weight of 286.28 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxycarbonylprop-2-enoic acid;isocyanic acid is sourced from PubChem (CID 174881836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).