ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate

C26H42O8 — CID 22954471

IUPACethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate
SMILESC=CCCC(=O)OC(C)CC(CCC(CC(C)OC(=O)CCC=C)C(=O)OCC)OC(=O)CC
InChIInChI=1S/C26H42O8/c1-7-11-13-24(28)32-19(5)17-21(26(30)31-10-4)15-16-22(34-23(27)9-3)18-20(6)33-25(29)14-12-8-2/h7-8,19-22H,1-2,9-18H2,3-6H3
InChIKeyVYXVQCNQVOGDBQ-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.84
Rot. Bonds19

About ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate

ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate (PubChem CID 22954471) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate.

Molecular Properties

Compound Nameethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate
PubChem CID22954471
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Nameethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate
SMILESC=CCCC(=O)OC(C)CC(CCC(CC(C)OC(=O)CCC=C)C(=O)OCC)OC(=O)CC
InChIInChI=1S/C26H42O8/c1-7-11-13-24(28)32-19(5)17-21(26(30)31-10-4)15-16-22(34-23(27)9-3)18-20(6)33-25(29)14-12-8-2/h7-8,19-22H,1-2,9-18H2,3-6H3
InChIKeyVYXVQCNQVOGDBQ-UHFFFAOYSA-N
XLogP4.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

butan-2-yl pent-4-enoate
CID 58193499
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl (E)-2-prop-2-enylhept-5-enoate
CID 134916803
ethyl 2-but-3-enylheptanoate
CID 141221895
ethyl 2-ethyloct-7-enoate
CID 175101308
dec-9-en-3-yl nonanoate
CID 173316270
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
4-propoxyhexan-2-yl 4-methylpentanoate
CID 145114470
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
2-methylhex-5-enyl propanoate
CID 139914758
hexan-2-yl propanoate
CID 54289868
2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
CID 169320643

Frequently Asked Questions

What is the IUPAC name of ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate?
The IUPAC name of ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate (CID 22954471) is ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate.
What is the SMILES notation for ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate?
The canonical SMILES for ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate is C=CCCC(=O)OC(C)CC(CCC(CC(C)OC(=O)CCC=C)C(=O)OCC)OC(=O)CC.
What is the InChIKey of ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate?
The InChIKey is VYXVQCNQVOGDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O8/c1-7-11-13-24(28)32-19(5)17-21(26(30)31-10-4)15-16-22(34-23(27)9-3)18-20(6)33-25(29)14-12-8-2/h7-8,19-22H,1-2,9-18H2,3-6H3.
What are the key properties of ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate?
ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate has a molecular weight of 482.61 g/mol, XLogP of 4.84, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-pent-4-enoyloxy-2-(2-pent-4-enoyloxypropyl)-5-propanoyloxyoctanoate is sourced from PubChem (CID 22954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).