hex-2-ynyl 2-hydroxyiminohexanoate

C12H19NO3 — CID 88725565

IUPAChex-2-ynyl 2-hydroxyiminohexanoate
SMILESCCCC#CCOC(=O)C(CCCC)=NO
InChIInChI=1S/C12H19NO3/c1-3-5-7-8-10-16-12(14)11(13-15)9-6-4-2/h15H,3-6,9-10H2,1-2H3
InChIKeyBBTDLHNUGUHIKA-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.35
Rot. Bonds6

About hex-2-ynyl 2-hydroxyiminohexanoate

hex-2-ynyl 2-hydroxyiminohexanoate (PubChem CID 88725565) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is hex-2-ynyl 2-hydroxyiminohexanoate.

Molecular Properties

Compound Namehex-2-ynyl 2-hydroxyiminohexanoate
PubChem CID88725565
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namehex-2-ynyl 2-hydroxyiminohexanoate
SMILESCCCC#CCOC(=O)C(CCCC)=NO
InChIInChI=1S/C12H19NO3/c1-3-5-7-8-10-16-12(14)11(13-15)9-6-4-2/h15H,3-6,9-10H2,1-2H3
InChIKeyBBTDLHNUGUHIKA-UHFFFAOYSA-N
XLogP2.35
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hex-2-ynyl octanoate
CID 175943917
ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate
CID 6399056
2-hydroxyiminohexanoic acid
CID 6399040
hept-2-ynyl hexanoate
CID 175496353
hex-2-ynyl hexaneperoxoate
CID 175496531
2-hydroxyiminoheptanoic acid
CID 134822061
oct-2-ynyl 3-oxobutanoate
CID 10330750
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
CID 88776427
oct-3-ynyl pentanoate
CID 175496394
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
non-2-ynyl 8-(2-hydroxyethylamino)octanoate
CID 164552768
non-5-yn-2-one
CID 14901661

Frequently Asked Questions

What is the IUPAC name of hex-2-ynyl 2-hydroxyiminohexanoate?
The IUPAC name of hex-2-ynyl 2-hydroxyiminohexanoate (CID 88725565) is hex-2-ynyl 2-hydroxyiminohexanoate.
What is the SMILES notation for hex-2-ynyl 2-hydroxyiminohexanoate?
The canonical SMILES for hex-2-ynyl 2-hydroxyiminohexanoate is CCCC#CCOC(=O)C(CCCC)=NO.
What is the InChIKey of hex-2-ynyl 2-hydroxyiminohexanoate?
The InChIKey is BBTDLHNUGUHIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-7-8-10-16-12(14)11(13-15)9-6-4-2/h15H,3-6,9-10H2,1-2H3.
What are the key properties of hex-2-ynyl 2-hydroxyiminohexanoate?
hex-2-ynyl 2-hydroxyiminohexanoate has a molecular weight of 225.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-ynyl 2-hydroxyiminohexanoate is sourced from PubChem (CID 88725565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).