2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene

C38H68O6 — CID 158317106

IUPAC2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene
SMILESC/C=C\C/C=C\C.C/C=C\C/C=C\C.C/C=C\C/C=C\C/C=C\CC.CC.CC.CC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C11H18.C9H14O6.2C7H12.2C2H6/c1-3-5-7-9-11-10-8-6-4-2;1-6(10)13-4-9(15-8(3)12)5-14-7(2)11;2*1-3-5-7-6-4-2;2*1-2/h3,5-6,8-9,11H,4,7,10H2,1-2H3;9H,4-5H2,1-3H3;2*3-6H,7H2,1-2H3;2*1-2H3/b5-3-,8-6-,11-9-;;2*5-3-,6-4-;;
InChIKeyGOJVMFCSYFNVIP-VVAUBKIDSA-N
MW620.96 g/mol
LogP11.02
Rot. Bonds14

About 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene

2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene (PubChem CID 158317106) has the molecular formula C38H68O6 and a molecular weight of 620.96 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene.

Molecular Properties

Compound Name2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene
PubChem CID158317106
Molecular FormulaC38H68O6
Molecular Weight620.96 g/mol
Exact Mass620.50
IUPAC Name2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene
SMILESC/C=C\C/C=C\C.C/C=C\C/C=C\C.C/C=C\C/C=C\C/C=C\CC.CC.CC.CC(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C11H18.C9H14O6.2C7H12.2C2H6/c1-3-5-7-9-11-10-8-6-4-2;1-6(10)13-4-9(15-8(3)12)5-14-7(2)11;2*1-3-5-7-6-4-2;2*1-2/h3,5-6,8-9,11H,4,7,10H2,1-2H3;9H,4-5H2,1-3H3;2*3-6H,7H2,1-2H3;2*1-2H3/b5-3-,8-6-,11-9-;;2*5-3-,6-4-;;
InChIKeyGOJVMFCSYFNVIP-VVAUBKIDSA-N
XLogP11.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 511.02
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

1,3-dihydroxypropan-2-yl acetate;2,3-dihydroxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene)
CID 158100974
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
[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-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 138274648
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate
CID 11621640
2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71587180
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-acetyloxy-2-hept-4-enoyloxypropyl) (Z)-oct-4-enoate
CID 156676631
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
CID 165337567
2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
CID 165240809

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene?
The IUPAC name of 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene (CID 158317106) is 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene.
What is the SMILES notation for 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene?
The canonical SMILES for 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene is C/C=C\C/C=C\C.C/C=C\C/C=C\C.C/C=C\C/C=C\C/C=C\CC.CC.CC.CC(=O)OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene?
The InChIKey is GOJVMFCSYFNVIP-VVAUBKIDSA-N. The full InChI is InChI=1S/C11H18.C9H14O6.2C7H12.2C2H6/c1-3-5-7-9-11-10-8-6-4-2;1-6(10)13-4-9(15-8(3)12)5-14-7(2)11;2*1-3-5-7-6-4-2;2*1-2/h3,5-6,8-9,11H,4,7,10H2,1-2H3;9H,4-5H2,1-3H3;2*3-6H,7H2,1-2H3;2*1-2H3/b5-3-,8-6-,11-9-;;2*5-3-,6-4-;;.
What are the key properties of 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene?
2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene has a molecular weight of 620.96 g/mol, XLogP of 11.02, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene is sourced from PubChem (CID 158317106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).