ethyl 13-cyanotridecanoate

C16H29NO2 — CID 66560763

IUPACethyl 13-cyanotridecanoate
SMILESCCOC(=O)CCCCCCCCCCCCC#N
InChIInChI=1S/C16H29NO2/c1-2-19-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h2-14H2,1H3
InChIKeyZQOVMCBGNXZXTD-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.75
Rot. Bonds13

About ethyl 13-cyanotridecanoate

ethyl 13-cyanotridecanoate (PubChem CID 66560763) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethyl 13-cyanotridecanoate.

Molecular Properties

Compound Nameethyl 13-cyanotridecanoate
PubChem CID66560763
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethyl 13-cyanotridecanoate
SMILESCCOC(=O)CCCCCCCCCCCCC#N
InChIInChI=1S/C16H29NO2/c1-2-19-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h2-14H2,1H3
InChIKeyZQOVMCBGNXZXTD-UHFFFAOYSA-N
XLogP4.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.75
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

ethyl 6-cyanohexanoate
CID 24976
propyl 12-cyanododecanoate
CID 19904856
propyl 11-cyanoundecanoate
CID 19904855
diethyl icosanedioate
CID 5058538
ethyl 7-cyano-2-oxoheptanoate
CID 24722231
diethyl hexanedioate
CID 160747628
4-cyanobutyl 5-cyanopentanoate
CID 88549953
methyl 16-cyanohexadecanoate
CID 86171484
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl 13-cyanotridecanoate?
The IUPAC name of ethyl 13-cyanotridecanoate (CID 66560763) is ethyl 13-cyanotridecanoate.
What is the SMILES notation for ethyl 13-cyanotridecanoate?
The canonical SMILES for ethyl 13-cyanotridecanoate is CCOC(=O)CCCCCCCCCCCCC#N.
What is the InChIKey of ethyl 13-cyanotridecanoate?
The InChIKey is ZQOVMCBGNXZXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-2-19-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h2-14H2,1H3.
What are the key properties of ethyl 13-cyanotridecanoate?
ethyl 13-cyanotridecanoate has a molecular weight of 267.41 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-cyanotridecanoate is sourced from PubChem (CID 66560763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).