octyl 3-hydroxy-2-isocyanoprop-2-enoate

C12H19NO3 — CID 76646399

IUPACoctyl 3-hydroxy-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]C(=CO)C(=O)OCCCCCCCC
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-7-8-9-16-12(15)11(10-14)13-2/h10,14H,3-9H2,1H3
InChIKeyFQFVGUJAYATEIF-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.21
Rot. Bonds8

About octyl 3-hydroxy-2-isocyanoprop-2-enoate

octyl 3-hydroxy-2-isocyanoprop-2-enoate (PubChem CID 76646399) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is octyl 3-hydroxy-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Nameoctyl 3-hydroxy-2-isocyanoprop-2-enoate
PubChem CID76646399
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameoctyl 3-hydroxy-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]C(=CO)C(=O)OCCCCCCCC
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-7-8-9-16-12(15)11(10-14)13-2/h10,14H,3-9H2,1H3
InChIKeyFQFVGUJAYATEIF-UHFFFAOYSA-N
XLogP3.21
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate
CID 59961214
ditridecyl oxalate
CID 18377796
2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate
CID 58693338
hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid
CID 162313802
octadecyl 2-hydroxybut-2-enoate
CID 141498457
undecyl (E)-2-methylbut-2-enoate
CID 91701896
decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate
CID 22943118
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
octacosyl carbamate
CID 160925840
hexyl 2-aminobut-2-enoate
CID 141223654
decyl (E)-2-ethylbut-2-enoate
CID 164546681

Frequently Asked Questions

What is the IUPAC name of octyl 3-hydroxy-2-isocyanoprop-2-enoate?
The IUPAC name of octyl 3-hydroxy-2-isocyanoprop-2-enoate (CID 76646399) is octyl 3-hydroxy-2-isocyanoprop-2-enoate.
What is the SMILES notation for octyl 3-hydroxy-2-isocyanoprop-2-enoate?
The canonical SMILES for octyl 3-hydroxy-2-isocyanoprop-2-enoate is [C-]#[N+]C(=CO)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 3-hydroxy-2-isocyanoprop-2-enoate?
The InChIKey is FQFVGUJAYATEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-7-8-9-16-12(15)11(10-14)13-2/h10,14H,3-9H2,1H3.
What are the key properties of octyl 3-hydroxy-2-isocyanoprop-2-enoate?
octyl 3-hydroxy-2-isocyanoprop-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-hydroxy-2-isocyanoprop-2-enoate is sourced from PubChem (CID 76646399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).