(3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate

C20H32O6 — CID 156676631

IUPAC(3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate
SMILESCCC=CCCC(=O)OC(COC(C)=O)COC(=O)CC/C=C\CCC
InChIInChI=1S/C20H32O6/c1-4-6-8-10-12-13-19(22)25-16-18(15-24-17(3)21)26-20(23)14-11-9-7-5-2/h7-10,18H,4-6,11-16H2,1-3H3/b9-7?,10-8-
InChIKeyNXWPWGXXCSTIRP-GJLXSVDYSA-N
MW368.47 g/mol
LogP3.89
Rot. Bonds14

About (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate

(3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate (PubChem CID 156676631) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate.

Molecular Properties

Compound Name(3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate
PubChem CID156676631
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate
SMILESCCC=CCCC(=O)OC(COC(C)=O)COC(=O)CC/C=C\CCC
InChIInChI=1S/C20H32O6/c1-4-6-8-10-12-13-19(22)25-16-18(15-24-17(3)21)26-20(23)14-11-9-7-5-2/h7-10,18H,4-6,11-16H2,1-3H3/b9-7?,10-8-
InChIKeyNXWPWGXXCSTIRP-GJLXSVDYSA-N
XLogP3.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 165308031
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
CID 165267946
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
CID 165202665
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate
CID 165230934
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate
CID 165196461
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 165253058
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
CID 165264462
[3-acetyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 171758224
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate
CID 11621640
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165310855
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate
CID 165328485
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] heptatriacontanoate
CID 165303478

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate?
The IUPAC name of (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate (CID 156676631) is (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate.
What is the SMILES notation for (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate?
The canonical SMILES for (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate is CCC=CCCC(=O)OC(COC(C)=O)COC(=O)CC/C=C\CCC.
What is the InChIKey of (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate?
The InChIKey is NXWPWGXXCSTIRP-GJLXSVDYSA-N. The full InChI is InChI=1S/C20H32O6/c1-4-6-8-10-12-13-19(22)25-16-18(15-24-17(3)21)26-20(23)14-11-9-7-5-2/h7-10,18H,4-6,11-16H2,1-3H3/b9-7?,10-8-.
What are the key properties of (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate?
(3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate has a molecular weight of 368.47 g/mol, XLogP of 3.89, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate is sourced from PubChem (CID 156676631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).