(2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid

C11H14N2O4 — CID 87134421

IUPAC(2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid
SMILESC=CC[C@](CCCCN=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-2-5-11(10(16)17,13-9-15)6-3-4-7-12-8-14/h2H,1,3-7H2,(H,16,17)/t11-/m1/s1
InChIKeyAHLIBTHJWBBIIK-LLVKDONJSA-N
MW238.24 g/mol
LogP1.23
Rot. Bonds9

About (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid

(2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid (PubChem CID 87134421) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid
PubChem CID87134421
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid
SMILESC=CC[C@](CCCCN=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-2-5-11(10(16)17,13-9-15)6-3-4-7-12-8-14/h2H,1,3-7H2,(H,16,17)/t11-/m1/s1
InChIKeyAHLIBTHJWBBIIK-LLVKDONJSA-N
XLogP1.23
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Diisocyanato-2-prop-2-enylhexanoic acid
CID 87059558

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid?
The IUPAC name of (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid (CID 87134421) is (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid.
What is the SMILES notation for (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid?
The canonical SMILES for (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid is C=CC[C@](CCCCN=C=O)(N=C=O)C(=O)O.
What is the InChIKey of (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid?
The InChIKey is AHLIBTHJWBBIIK-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-5-11(10(16)17,13-9-15)6-3-4-7-12-8-14/h2H,1,3-7H2,(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid?
(2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diisocyanato-2-prop-2-enylhexanoic acid is sourced from PubChem (CID 87134421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).