2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid

C13H23NO4 — CID 87228615

IUPAC2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid
SMILESC=C(C)C(=O)OC(C)C(CCCCC)NC(=O)O
InChIInChI=1S/C13H23NO4/c1-5-6-7-8-11(14-13(16)17)10(4)18-12(15)9(2)3/h10-11,14H,2,5-8H2,1,3-4H3,(H,16,17)
InChIKeyXHSVBEMQHYALPP-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.71
Rot. Bonds8

About 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid

2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid (PubChem CID 87228615) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid
PubChem CID87228615
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid
SMILESC=C(C)C(=O)OC(C)C(CCCCC)NC(=O)O
InChIInChI=1S/C13H23NO4/c1-5-6-7-8-11(14-13(16)17)10(4)18-12(15)9(2)3/h10-11,14H,2,5-8H2,1,3-4H3,(H,16,17)
InChIKeyXHSVBEMQHYALPP-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
CID 54259962
3,5-diacetamidooctan-2-yl 2-methylprop-2-enoate
CID 139970837
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
decan-4-yl 2-methylprop-2-enoate
CID 22149421
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid (CID 87228615) is 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid is C=C(C)C(=O)OC(C)C(CCCCC)NC(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid?
The InChIKey is XHSVBEMQHYALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-7-8-11(14-13(16)17)10(4)18-12(15)9(2)3/h10-11,14H,2,5-8H2,1,3-4H3,(H,16,17).
What are the key properties of 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid?
2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid has a molecular weight of 257.33 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid is sourced from PubChem (CID 87228615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).