(2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate

C20H28O6 — CID 59456557

IUPAC(2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate
SMILESCC=CC=CCC(=O)OCC(COC(=O)CC)OC(=O)CC=CC=CC
InChIInChI=1S/C20H28O6/c1-4-7-9-11-13-19(22)25-16-17(15-24-18(21)6-3)26-20(23)14-12-10-8-5-2/h4-5,7-12,17H,6,13-16H2,1-3H3
InChIKeyMBSWETNRGNHODA-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.44
Rot. Bonds12

About (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate

(2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate (PubChem CID 59456557) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate.

Molecular Properties

Compound Name(2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate
PubChem CID59456557
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate
SMILESCC=CC=CCC(=O)OCC(COC(=O)CC)OC(=O)CC=CC=CC
InChIInChI=1S/C20H28O6/c1-4-7-9-11-13-19(22)25-16-17(15-24-18(21)6-3)26-20(23)14-12-10-8-5-2/h4-5,7-12,17H,6,13-16H2,1-3H3
InChIKeyMBSWETNRGNHODA-UHFFFAOYSA-N
XLogP3.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,3-di(propanoyloxy)propyl hex-3-enoate
CID 123578202
methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 159752025
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
1,3-di(propanoyloxy)propan-2-yl decanoate
CID 87100213
1,3-di(propanoyloxy)propan-2-yl tetradecanoate
CID 87248949
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
2,3-di(propanoyloxy)propyl decanoate
CID 87100214
(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate
CID 162976184
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (7Z,9Z)-tetradeca-7,9-dienoate
CID 138121023
2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate
CID 138231350
2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl hexadecanoate
CID 138289945

Frequently Asked Questions

What is the IUPAC name of (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate?
The IUPAC name of (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate (CID 59456557) is (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate.
What is the SMILES notation for (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate?
The canonical SMILES for (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate is CC=CC=CCC(=O)OCC(COC(=O)CC)OC(=O)CC=CC=CC.
What is the InChIKey of (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate?
The InChIKey is MBSWETNRGNHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-4-7-9-11-13-19(22)25-16-17(15-24-18(21)6-3)26-20(23)14-12-10-8-5-2/h4-5,7-12,17H,6,13-16H2,1-3H3.
What are the key properties of (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate?
(2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate has a molecular weight of 364.44 g/mol, XLogP of 3.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hepta-3,5-dienoyloxy-3-propanoyloxypropyl) hepta-3,5-dienoate is sourced from PubChem (CID 59456557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).