ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate

C18H32O4 — CID 134971242

IUPACethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate
SMILESCCCCCCC1(CC/C=C\CCC(=O)OCC)OCCO1
InChIInChI=1S/C18H32O4/c1-3-5-6-10-13-18(21-15-16-22-18)14-11-8-7-9-12-17(19)20-4-2/h7-8H,3-6,9-16H2,1-2H3/b8-7-
InChIKeyTYOVKIIMNHWRNK-FPLPWBNLSA-N
MW312.45 g/mol
LogP4.38
Rot. Bonds12

About ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate

ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate (PubChem CID 134971242) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate
PubChem CID134971242
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nameethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate
SMILESCCCCCCC1(CC/C=C\CCC(=O)OCC)OCCO1
InChIInChI=1S/C18H32O4/c1-3-5-6-10-13-18(21-15-16-22-18)14-11-8-7-9-12-17(19)20-4-2/h7-8H,3-6,9-16H2,1-2H3/b8-7-
InChIKeyTYOVKIIMNHWRNK-FPLPWBNLSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethoxydiglycol oleate
CID 87059501
1-Meadoyl-2-meadoyl-3-Stearyl-glycerol
CID 131761833
1-Meadoyl-2-arachidonoyl-3-Stearyl-glycerol
CID 131761959
1-Meadoyl-2-osbondoyl-3-Stearyl-glycerol
CID 131762013
1-Meadoyl-2-eicosapentaenoyl-3-Stearyl-glycerol
CID 131762085
1-Meadoyl-2-docosahexaenoyl-3-Stearyl-glycerol
CID 131762121
1-Meadoyl-2-Stearyl-3-meadoyl-glycerol
CID 131762122
1-Meadoyl-2-Stearyl-3-arachidonoyl-glycerol
CID 131762129
1-Meadoyl-2-Stearyl-3-osbondoyl-glycerol
CID 131762132
1-Meadoyl-2-Stearyl-3-eicosapentaenoyl-glycerol
CID 131762136
1-Meadoyl-2-Stearyl-3-docosahexaenoyl-glycerol
CID 131762138
1-Arachidonoyl-2-meadoyl-3-Stearyl-glycerol
CID 131764766

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate?
The IUPAC name of ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate (CID 134971242) is ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate.
What is the SMILES notation for ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate?
The canonical SMILES for ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate is CCCCCCC1(CC/C=C\CCC(=O)OCC)OCCO1.
What is the InChIKey of ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate?
The InChIKey is TYOVKIIMNHWRNK-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-5-6-10-13-18(21-15-16-22-18)14-11-8-7-9-12-17(19)20-4-2/h7-8H,3-6,9-16H2,1-2H3/b8-7-.
What are the key properties of ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate?
ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate is sourced from PubChem (CID 134971242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).