[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate

C16H28O5 — CID 10334978

IUPAC[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1COC(=O)O1
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(17)19-12-14-13-20-16(18)21-14/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyMNSQYMKCYGIVHG-AWEZNQCLSA-N
MW300.40 g/mol
LogP3.99
Rot. Bonds12

About [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate

[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate (PubChem CID 10334978) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
PubChem CID10334978
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1COC(=O)O1
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(17)19-12-14-13-20-16(18)21-14/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyMNSQYMKCYGIVHG-AWEZNQCLSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
CID 132917919
(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate
CID 66882543
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate
CID 159032301
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate
CID 51040919
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate?
The IUPAC name of [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate (CID 10334978) is [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate.
What is the SMILES notation for [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate?
The canonical SMILES for [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OC[C@H]1COC(=O)O1.
What is the InChIKey of [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate?
The InChIKey is MNSQYMKCYGIVHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(17)19-12-14-13-20-16(18)21-14/h14H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate?
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate has a molecular weight of 300.40 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate is sourced from PubChem (CID 10334978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).