ethyl 9,9-dibutoxynon-7-ynoate

C19H34O4 — CID 138520163

IUPACethyl 9,9-dibutoxynon-7-ynoate
SMILESCCCCOC(C#CCCCCCC(=O)OCC)OCCCC
InChIInChI=1S/C19H34O4/c1-4-7-16-22-19(23-17-8-5-2)15-13-11-9-10-12-14-18(20)21-6-3/h19H,4-12,14,16-17H2,1-3H3
InChIKeyFEQXJBAIFGZLKI-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.46
Rot. Bonds14

About ethyl 9,9-dibutoxynon-7-ynoate

ethyl 9,9-dibutoxynon-7-ynoate (PubChem CID 138520163) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl 9,9-dibutoxynon-7-ynoate.

Molecular Properties

Compound Nameethyl 9,9-dibutoxynon-7-ynoate
PubChem CID138520163
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Nameethyl 9,9-dibutoxynon-7-ynoate
SMILESCCCCOC(C#CCCCCCC(=O)OCC)OCCCC
InChIInChI=1S/C19H34O4/c1-4-7-16-22-19(23-17-8-5-2)15-13-11-9-10-12-14-18(20)21-6-3/h19H,4-12,14,16-17H2,1-3H3
InChIKeyFEQXJBAIFGZLKI-UHFFFAOYSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
4-[1-(3-carboxypropoxy)non-2-ynoxy]butanoic acid
CID 15003142
ethyl 4-hydroxytetradec-5-ynoate
CID 19734178
ethyl undec-5-ynoate
CID 135056494
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
2-[1-(2-hydroxyethoxy)pentadec-2-ynoxy]ethanol
CID 15003147
ethyl 13-cyanotridecanoate
CID 66560763

Frequently Asked Questions

What is the IUPAC name of ethyl 9,9-dibutoxynon-7-ynoate?
The IUPAC name of ethyl 9,9-dibutoxynon-7-ynoate (CID 138520163) is ethyl 9,9-dibutoxynon-7-ynoate.
What is the SMILES notation for ethyl 9,9-dibutoxynon-7-ynoate?
The canonical SMILES for ethyl 9,9-dibutoxynon-7-ynoate is CCCCOC(C#CCCCCCC(=O)OCC)OCCCC.
What is the InChIKey of ethyl 9,9-dibutoxynon-7-ynoate?
The InChIKey is FEQXJBAIFGZLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-7-16-22-19(23-17-8-5-2)15-13-11-9-10-12-14-18(20)21-6-3/h19H,4-12,14,16-17H2,1-3H3.
What are the key properties of ethyl 9,9-dibutoxynon-7-ynoate?
ethyl 9,9-dibutoxynon-7-ynoate has a molecular weight of 326.48 g/mol, XLogP of 4.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,9-dibutoxynon-7-ynoate is sourced from PubChem (CID 138520163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).