2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate

C12H18O3 — CID 145115556

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate
SMILESC=C/C=C(\C=C)OC(C)COC(=O)CC
InChIInChI=1S/C12H18O3/c1-5-8-11(6-2)15-10(4)9-14-12(13)7-3/h5-6,8,10H,1-2,7,9H2,3-4H3/b11-8+
InChIKeyXONCXSNQKYXHCW-DHZHZOJOSA-N
MW210.27 g/mol
LogP2.60
Rot. Bonds7

About 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate

2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate (PubChem CID 145115556) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate
PubChem CID145115556
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate
SMILESC=C/C=C(\C=C)OC(C)COC(=O)CC
InChIInChI=1S/C12H18O3/c1-5-8-11(6-2)15-10(4)9-14-12(13)7-3/h5-6,8,10H,1-2,7,9H2,3-4H3/b11-8+
InChIKeyXONCXSNQKYXHCW-DHZHZOJOSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-prop-2-enoyloxypropyl 3-methylbutanoate
CID 170544082
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
2-methylhex-5-enyl propanoate
CID 139914758
[(4E)-2,5-dimethylocta-4,7-dienyl] propanoate
CID 101283020
2-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 59264341
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
(2-ethenylsulfanyl-2-propanoyloxyethyl) propanoate
CID 4093894
[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate
CID 171508339

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate (CID 145115556) is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate is C=C/C=C(\C=C)OC(C)COC(=O)CC.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate?
The InChIKey is XONCXSNQKYXHCW-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-8-11(6-2)15-10(4)9-14-12(13)7-3/h5-6,8,10H,1-2,7,9H2,3-4H3/b11-8+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate?
2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate has a molecular weight of 210.27 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate is sourced from PubChem (CID 145115556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).