hexa-1,3-dienyl butanoate

C10H16O2 — CID 140756299

IUPAChexa-1,3-dienyl butanoate
SMILESCCC=CC=COC(=O)CCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyMXVJTYZQCRCIDM-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.81
Rot. Bonds5

About hexa-1,3-dienyl butanoate

hexa-1,3-dienyl butanoate (PubChem CID 140756299) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is hexa-1,3-dienyl butanoate.

Molecular Properties

Compound Namehexa-1,3-dienyl butanoate
PubChem CID140756299
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namehexa-1,3-dienyl butanoate
SMILESCCC=CC=COC(=O)CCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyMXVJTYZQCRCIDM-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(but-1-enyl) hexanedioate
CID 154102434
2-methylsilylethenyl butanoate
CID 154509237
azane;[(E)-but-1-enyl] octadecanoate;ethene
CID 173420288
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
10-but-1-enoxy-10-oxodecanoic acid
CID 141244571
hexa-1,3-dienyl 2-(3-butyl-2H-imidazol-1-yl)acetate
CID 140524680
[(1E,3E)-hexa-1,3-dienyl] 2-(3-butyl-2H-imidazol-1-yl)acetate;hydrochloride
CID 173156898
but-1-enyl 2-sulfanylacetate
CID 140996495
ethanol;ethenyl butanoate
CID 87410894
(5E)-octa-3,5-diene
CID 173104147
pent-1-enyl hexanoate
CID 54364167
hex-1-enyl hexanoate
CID 54423513

Frequently Asked Questions

What is the IUPAC name of hexa-1,3-dienyl butanoate?
The IUPAC name of hexa-1,3-dienyl butanoate (CID 140756299) is hexa-1,3-dienyl butanoate.
What is the SMILES notation for hexa-1,3-dienyl butanoate?
The canonical SMILES for hexa-1,3-dienyl butanoate is CCC=CC=COC(=O)CCC.
What is the InChIKey of hexa-1,3-dienyl butanoate?
The InChIKey is MXVJTYZQCRCIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of hexa-1,3-dienyl butanoate?
hexa-1,3-dienyl butanoate has a molecular weight of 168.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3-dienyl butanoate is sourced from PubChem (CID 140756299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).