nona-3,6-dienyl butanoate

C13H22O2 — CID 175586179

IUPACnona-3,6-dienyl butanoate
SMILESCCC=CCC=CCCOC(=O)CCC
InChIInChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyYVMYBOSRFSHAME-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds8

About nona-3,6-dienyl butanoate

nona-3,6-dienyl butanoate (PubChem CID 175586179) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is nona-3,6-dienyl butanoate.

Molecular Properties

Compound Namenona-3,6-dienyl butanoate
PubChem CID175586179
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namenona-3,6-dienyl butanoate
SMILESCCC=CCC=CCCOC(=O)CCC
InChIInChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyYVMYBOSRFSHAME-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
[(Z)-non-3-enyl] butanoate
CID 175318305
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
bis(hex-3-enyl) propanedioate
CID 54313444
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960

Frequently Asked Questions

What is the IUPAC name of nona-3,6-dienyl butanoate?
The IUPAC name of nona-3,6-dienyl butanoate (CID 175586179) is nona-3,6-dienyl butanoate.
What is the SMILES notation for nona-3,6-dienyl butanoate?
The canonical SMILES for nona-3,6-dienyl butanoate is CCC=CCC=CCCOC(=O)CCC.
What is the InChIKey of nona-3,6-dienyl butanoate?
The InChIKey is YVMYBOSRFSHAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3.
What are the key properties of nona-3,6-dienyl butanoate?
nona-3,6-dienyl butanoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nona-3,6-dienyl butanoate is sourced from PubChem (CID 175586179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).