ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate

C23H40O6 — CID 138975794

IUPACethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
SMILESCCCCCC(C/C=C/C(CCCC(=O)OCC)OC1CCCCO1)OC(C)=O
InChIInChI=1S/C23H40O6/c1-4-6-7-12-20(28-19(3)24)13-10-14-21(15-11-16-22(25)26-5-2)29-23-17-8-9-18-27-23/h10,14,20-21,23H,4-9,11-13,15-18H2,1-3H3/b14-10+
InChIKeyVKYFYSITJIZWQQ-GXDHUFHOSA-N
MW412.57 g/mol
LogP5.09
Rot. Bonds15

About ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate

ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate (PubChem CID 138975794) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate.

Molecular Properties

Compound Nameethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
PubChem CID138975794
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Nameethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
SMILESCCCCCC(C/C=C/C(CCCC(=O)OCC)OC1CCCCO1)OC(C)=O
InChIInChI=1S/C23H40O6/c1-4-6-7-12-20(28-19(3)24)13-10-14-21(15-11-16-22(25)26-5-2)29-23-17-8-9-18-27-23/h10,14,20-21,23H,4-9,11-13,15-18H2,1-3H3/b14-10+
InChIKeyVKYFYSITJIZWQQ-GXDHUFHOSA-N
XLogP5.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
ethyl (E)-10-(oxan-2-yloxy)undec-7-enoate
CID 134905044
(3aR,8S,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 134974587
methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate
CID 135046053
Ethyl 5-(oxan-2-yloxy)hept-6-enoate
CID 138975792
[(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
CID 163006848
methyl 2-tetradeca-1E,-3E-dienyl-1, 3-dioxolane-4-butanoate
CID 14852592
(+/-) Methyl 2-undeca-1E,3E-dienyl-1,3-dioxolane-4-butanoate
CID 14852605
methyl (6E,8E)-5-(1-ethoxyethoxy)-3-oxotetradeca-6,8-dienoate
CID 20330595
2,5-Dihydro-2,5-di-n-propoxy-2-(3'-carboisopropoxypropyl)furan
CID 21437427
ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]dec-2-enoate
CID 53782050

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate?
The IUPAC name of ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate (CID 138975794) is ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate.
What is the SMILES notation for ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate?
The canonical SMILES for ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate is CCCCCC(C/C=C/C(CCCC(=O)OCC)OC1CCCCO1)OC(C)=O.
What is the InChIKey of ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate?
The InChIKey is VKYFYSITJIZWQQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H40O6/c1-4-6-7-12-20(28-19(3)24)13-10-14-21(15-11-16-22(25)26-5-2)29-23-17-8-9-18-27-23/h10,14,20-21,23H,4-9,11-13,15-18H2,1-3H3/b14-10+.
What are the key properties of ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate?
ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate has a molecular weight of 412.57 g/mol, XLogP of 5.09, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate is sourced from PubChem (CID 138975794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).