octan-3-yl 2-cyanoacetate

C11H19NO2 — CID 54382959

IUPACoctan-3-yl 2-cyanoacetate
SMILESCCCCCC(CC)OC(=O)CC#N
InChIInChI=1S/C11H19NO2/c1-3-5-6-7-10(4-2)14-11(13)8-9-12/h10H,3-8H2,1-2H3
InChIKeyVBGBCSDVBCZDGB-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.80
Rot. Bonds7

About octan-3-yl 2-cyanoacetate

octan-3-yl 2-cyanoacetate (PubChem CID 54382959) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is octan-3-yl 2-cyanoacetate.

Molecular Properties

Compound Nameoctan-3-yl 2-cyanoacetate
PubChem CID54382959
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameoctan-3-yl 2-cyanoacetate
SMILESCCCCCC(CC)OC(=O)CC#N
InChIInChI=1S/C11H19NO2/c1-3-5-6-7-10(4-2)14-11(13)8-9-12/h10H,3-8H2,1-2H3
InChIKeyVBGBCSDVBCZDGB-UHFFFAOYSA-N
XLogP2.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioctan-3-yl butanedioate
CID 22101652
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl butanoate
CID 551228
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
pentadecan-3-yl 2-bromoacetate
CID 536337
gold;octan-3-yl 2-sulfanylacetate
CID 87502462
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-cyanoacetate?
The IUPAC name of octan-3-yl 2-cyanoacetate (CID 54382959) is octan-3-yl 2-cyanoacetate.
What is the SMILES notation for octan-3-yl 2-cyanoacetate?
The canonical SMILES for octan-3-yl 2-cyanoacetate is CCCCCC(CC)OC(=O)CC#N.
What is the InChIKey of octan-3-yl 2-cyanoacetate?
The InChIKey is VBGBCSDVBCZDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-5-6-7-10(4-2)14-11(13)8-9-12/h10H,3-8H2,1-2H3.
What are the key properties of octan-3-yl 2-cyanoacetate?
octan-3-yl 2-cyanoacetate has a molecular weight of 197.28 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-cyanoacetate is sourced from PubChem (CID 54382959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).