methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate

C16H26O5 — CID 101211331

IUPACmethyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate
SMILESCCCCCCC/C(OC(C)=O)=C(\CCC=O)C(=O)OC
InChIInChI=1S/C16H26O5/c1-4-5-6-7-8-11-15(21-13(2)18)14(10-9-12-17)16(19)20-3/h12H,4-11H2,1-3H3/b15-14-
InChIKeyQGVKDXWWGXORLX-PFONDFGASA-N
MW298.38 g/mol
LogP3.32
Rot. Bonds11

About methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate

methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate (PubChem CID 101211331) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate
PubChem CID101211331
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate
SMILESCCCCCCC/C(OC(C)=O)=C(\CCC=O)C(=O)OC
InChIInChI=1S/C16H26O5/c1-4-5-6-7-8-11-15(21-13(2)18)14(10-9-12-17)16(19)20-3/h12H,4-11H2,1-3H3/b15-14-
InChIKeyQGVKDXWWGXORLX-PFONDFGASA-N
XLogP3.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate
CID 11231379
Diethyl 2-heptyl-3-methylbut-2-enedioate
CID 86048122
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dioctyl (Z)-2,3-dipropylbut-2-enedioate
CID 88548992
dipropyl (Z)-2-hexyl-3-methylbut-2-enedioate
CID 88549008
dioctyl (Z)-2-methyl-3-propylbut-2-enedioate
CID 88549068
dioctyl (Z)-2-ethyl-3-propylbut-2-enedioate
CID 88549263
dioctyl (Z)-2-butyl-3-propylbut-2-enedioate
CID 88549337
diethyl (Z)-2-methyl-3-octylbut-2-enedioate
CID 88549487
diethyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88549511
diethyl (Z)-2-heptyl-3-methylbut-2-enedioate
CID 88549629

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate?
The IUPAC name of methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate (CID 101211331) is methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate.
What is the SMILES notation for methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate?
The canonical SMILES for methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate is CCCCCCC/C(OC(C)=O)=C(\CCC=O)C(=O)OC.
What is the InChIKey of methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate?
The InChIKey is QGVKDXWWGXORLX-PFONDFGASA-N. The full InChI is InChI=1S/C16H26O5/c1-4-5-6-7-8-11-15(21-13(2)18)14(10-9-12-17)16(19)20-3/h12H,4-11H2,1-3H3/b15-14-.
What are the key properties of methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate?
methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate is sourced from PubChem (CID 101211331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).