isocyanic acid;6-methylheptyl prop-2-enoate

C12H21NO3 — CID 175511930

IUPACisocyanic acid;6-methylheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC(C)C.N=C=O
InChIInChI=1S/C11H20O2.CHNO/c1-4-11(12)13-9-7-5-6-8-10(2)3;2-1-3/h4,10H,1,5-9H2,2-3H3;2H
InChIKeyZHUKQSFHKSXZBS-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.83
Rot. Bonds7

About isocyanic acid;6-methylheptyl prop-2-enoate

isocyanic acid;6-methylheptyl prop-2-enoate (PubChem CID 175511930) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is isocyanic acid;6-methylheptyl prop-2-enoate.

Molecular Properties

Compound Nameisocyanic acid;6-methylheptyl prop-2-enoate
PubChem CID175511930
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameisocyanic acid;6-methylheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC(C)C.N=C=O
InChIInChI=1S/C11H20O2.CHNO/c1-4-11(12)13-9-7-5-6-8-10(2)3;2-1-3/h4,10H,1,5-9H2,2-3H3;2H
InChIKeyZHUKQSFHKSXZBS-UHFFFAOYSA-N
XLogP2.83
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
isocyanic acid;octyl prop-2-enoate
CID 172701484
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
(6-methyl-5-propan-2-ylheptyl) prop-2-enoate
CID 162450476

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;6-methylheptyl prop-2-enoate?
The IUPAC name of isocyanic acid;6-methylheptyl prop-2-enoate (CID 175511930) is isocyanic acid;6-methylheptyl prop-2-enoate.
What is the SMILES notation for isocyanic acid;6-methylheptyl prop-2-enoate?
The canonical SMILES for isocyanic acid;6-methylheptyl prop-2-enoate is C=CC(=O)OCCCCCC(C)C.N=C=O.
What is the InChIKey of isocyanic acid;6-methylheptyl prop-2-enoate?
The InChIKey is ZHUKQSFHKSXZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.CHNO/c1-4-11(12)13-9-7-5-6-8-10(2)3;2-1-3/h4,10H,1,5-9H2,2-3H3;2H.
What are the key properties of isocyanic acid;6-methylheptyl prop-2-enoate?
isocyanic acid;6-methylheptyl prop-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;6-methylheptyl prop-2-enoate is sourced from PubChem (CID 175511930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).