(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate

C17H28O5 — CID 91405250

IUPAC(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate
SMILESCC=CCCCCCCC(=O)OCC1COC(C)(C(C)=O)O1
InChIInChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)20-12-15-13-21-17(3,22-15)14(2)18/h4-5,15H,6-13H2,1-3H3
InChIKeyJHQWZDSPHLQSRB-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.17
Rot. Bonds10

About (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate

(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate (PubChem CID 91405250) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate.

Molecular Properties

Compound Name(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate
PubChem CID91405250
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate
SMILESCC=CCCCCCCC(=O)OCC1COC(C)(C(C)=O)O1
InChIInChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)20-12-15-13-21-17(3,22-15)14(2)18/h4-5,15H,6-13H2,1-3H3
InChIKeyJHQWZDSPHLQSRB-UHFFFAOYSA-N
XLogP3.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Sodium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl oleate
CID 23684574
[(2S)-2-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-2-oxononadec-10-enoxy]ethyl] (Z)-octadec-9-enoate
CID 154497621
Oleopalmitostearin
CID 6850730
(3S,5S,6S)-3-[(E)-hexadec-7-en-9,11-diynyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 49863262
(3S,5S,6S)-3-[(Z)-hexadec-10-en-6,8-diynyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 49863263
(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
CID 52943700
[(E)-undec-8-enyl] 12-[(2S)-5,6-dioxo-1,4-dioxan-2-yl]dodecanoate
CID 163040310
12-Keto-9(2)-octadecen-13-olide
CID 6443930
Methoxy ethyl oleate
CID 88460538
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-octadec-9-enoate
CID 14866490
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 21159825
(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 101891753

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate?
The IUPAC name of (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate (CID 91405250) is (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate.
What is the SMILES notation for (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate?
The canonical SMILES for (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate is CC=CCCCCCCC(=O)OCC1COC(C)(C(C)=O)O1.
What is the InChIKey of (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate?
The InChIKey is JHQWZDSPHLQSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)20-12-15-13-21-17(3,22-15)14(2)18/h4-5,15H,6-13H2,1-3H3.
What are the key properties of (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate?
(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate has a molecular weight of 312.41 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-8-enoate is sourced from PubChem (CID 91405250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).