ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C19H34O6 — CID 134836602

IUPACethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1OC(C)(C)O[C@@H]1CCCCC[C@H](C)OC(C)=O
InChIInChI=1S/C19H34O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h14,16-17H,6-13H2,1-5H3/t14-,16+,17-/m0/s1
InChIKeyJOPVQJOPRIPNJJ-UAGQMJEPSA-N
MW358.48 g/mol
LogP3.75
Rot. Bonds11

About ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 134836602) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID134836602
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Nameethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1OC(C)(C)O[C@@H]1CCCCC[C@H](C)OC(C)=O
InChIInChI=1S/C19H34O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h14,16-17H,6-13H2,1-5H3/t14-,16+,17-/m0/s1
InChIKeyJOPVQJOPRIPNJJ-UAGQMJEPSA-N
XLogP3.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate
CID 71587572
4-[(1S,11R)-11-hydroxy-1-[(2R)-5-oxooxolan-2-yl]dodecoxy]-4-oxobutanoic acid
CID 164629066
Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541241
Methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
CID 53317999
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
Therlanubutanolide A
CID 156582491
Methyl 5-(3-Methoxy-3-oxopropyl)tetrahydrofuran-2-carboxylate
CID 44632342
Sebacic acid, tetrahydrofurfuryl propyl ester
CID 91695806
Sebacic acid, butyl tetrahydrofurfuryl ester
CID 91695807
Sebacic acid, tetrahydrofurfuryl hexyl ester
CID 91695814
Sebacic acid, tetrahydrofurfuryl heptyl ester
CID 91695815
Sebacic acid, decyl tetrahydrofurfuryl ester
CID 91695816

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 134836602) is ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CCOC(=O)CC[C@@H]1OC(C)(C)O[C@@H]1CCCCC[C@H](C)OC(C)=O.
What is the InChIKey of ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is JOPVQJOPRIPNJJ-UAGQMJEPSA-N. The full InChI is InChI=1S/C19H34O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h14,16-17H,6-13H2,1-5H3/t14-,16+,17-/m0/s1.
What are the key properties of ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 358.48 g/mol, XLogP of 3.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 134836602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).