ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C11H20O4 — CID 14895292

IUPACethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H20O4/c1-4-13-10(12)7-5-6-9-8-14-11(2,3)15-9/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyTVMMHENIGCGTCS-VIFPVBQESA-N
MW216.28 g/mol
LogP1.87
Rot. Bonds5

About ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 14895292) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID14895292
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H20O4/c1-4-13-10(12)7-5-6-9-8-14-11(2,3)15-9/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyTVMMHENIGCGTCS-VIFPVBQESA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-acetoxyhexanoate
CID 526152
Hexanoic acid, 5-(acetyloxy)-, ethyl ester
CID 529299
2,5-Furandicarboxylic acid, tetrahydro-, dimethyl ester
CID 568148
Methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 11117099
Ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11788909
Ethyl 3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25018196
ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate
CID 51003259
ethyl 3-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 60166177
Methyl 3-hydroxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 123858828
Methyl 2-methyl-1,3-dioxolane-2-butanoate
CID 3310317
Hexanoic acid, (tetrahydro-2-furanyl)methyl ester
CID 551247
methyl (3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
CID 10536783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 14895292) is ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is CCOC(=O)CCC[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is TVMMHENIGCGTCS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20O4/c1-4-13-10(12)7-5-6-9-8-14-11(2,3)15-9/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 216.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 14895292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).