3-cyanopropyl hex-5-ynoate

C10H13NO2 — CID 88551211

IUPAC3-cyanopropyl hex-5-ynoate
SMILESC#CCCCC(=O)OCCCC#N
InChIInChI=1S/C10H13NO2/c1-2-3-4-7-10(12)13-9-6-5-8-11/h1H,3-7,9H2
InChIKeyMUPBDNYTRDUBHY-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.64
Rot. Bonds6

About 3-cyanopropyl hex-5-ynoate

3-cyanopropyl hex-5-ynoate (PubChem CID 88551211) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-cyanopropyl hex-5-ynoate.

Molecular Properties

Compound Name3-cyanopropyl hex-5-ynoate
PubChem CID88551211
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-cyanopropyl hex-5-ynoate
SMILESC#CCCCC(=O)OCCCC#N
InChIInChI=1S/C10H13NO2/c1-2-3-4-7-10(12)13-9-6-5-8-11/h1H,3-7,9H2
InChIKeyMUPBDNYTRDUBHY-UHFFFAOYSA-N
XLogP1.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 4-cyanobutanoate
CID 88550712
4-cyanobutyl 5-cyanopentanoate
CID 88549953
5-(3-cyanopropoxy)-5-oxopentanoic acid
CID 88550491
(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid
CID 157415496
[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
CID 175842945
4-cyanobutyl prop-2-enoate;hex-5-ynoic acid
CID 175289131
propyl 12-cyanododecanoate
CID 19904856
propyl undec-10-ynoate
CID 91697638
propyl 11-cyanoundecanoate
CID 19904855
2-(hex-5-ynoyloxymethyl)-3-methoxypropanoic acid
CID 174359628
but-3-ynyl 3-aminopropanoate
CID 50938564
ethyl 13-cyanotridecanoate
CID 66560763

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl hex-5-ynoate?
The IUPAC name of 3-cyanopropyl hex-5-ynoate (CID 88551211) is 3-cyanopropyl hex-5-ynoate.
What is the SMILES notation for 3-cyanopropyl hex-5-ynoate?
The canonical SMILES for 3-cyanopropyl hex-5-ynoate is C#CCCCC(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl hex-5-ynoate?
The InChIKey is MUPBDNYTRDUBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-4-7-10(12)13-9-6-5-8-11/h1H,3-7,9H2.
What are the key properties of 3-cyanopropyl hex-5-ynoate?
3-cyanopropyl hex-5-ynoate has a molecular weight of 179.22 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl hex-5-ynoate is sourced from PubChem (CID 88551211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).