methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate

C14H26O5 — CID 171064920

IUPACmethyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate
SMILESCCCCCCC[C@H]1OCC(COCC(=O)OC)O1
InChIInChI=1S/C14H26O5/c1-3-4-5-6-7-8-14-18-10-12(19-14)9-17-11-13(15)16-2/h12,14H,3-11H2,1-2H3/t12?,14-/m0/s1
InChIKeySZHUKOIMTVMYJT-PYMCNQPYSA-N
MW274.36 g/mol
LogP2.28
Rot. Bonds10

About methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate

methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate (PubChem CID 171064920) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate
PubChem CID171064920
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namemethyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate
SMILESCCCCCCC[C@H]1OCC(COCC(=O)OC)O1
InChIInChI=1S/C14H26O5/c1-3-4-5-6-7-8-14-18-10-12(19-14)9-17-11-13(15)16-2/h12,14H,3-11H2,1-2H3/t12?,14-/m0/s1
InChIKeySZHUKOIMTVMYJT-PYMCNQPYSA-N
XLogP2.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.28
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

(2-pentadecyl-1,3-dioxolan-4-yl)methoxymethanol
CID 123535578
6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexan-1-ol
CID 23042923
[(2R,4R)-4-(tetradecoxymethyl)-1,3-dioxolan-2-yl]methanol
CID 129383460
[(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate
CID 175480787
[(2R,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528090
[(2R,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 6-pyridin-1-ium-1-ylhexanoate
CID 88528173
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
[(2R)-3-[hydroxy-[(2-pentyl-1,3-dioxolan-4-yl)methoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 150505870
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 91936393
1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium
CID 88527875
[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 58758375

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate?
The IUPAC name of methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate (CID 171064920) is methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate is CCCCCCC[C@H]1OCC(COCC(=O)OC)O1.
What is the InChIKey of methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate?
The InChIKey is SZHUKOIMTVMYJT-PYMCNQPYSA-N. The full InChI is InChI=1S/C14H26O5/c1-3-4-5-6-7-8-14-18-10-12(19-14)9-17-11-13(15)16-2/h12,14H,3-11H2,1-2H3/t12?,14-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate?
methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate has a molecular weight of 274.36 g/mol, XLogP of 2.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate is sourced from PubChem (CID 171064920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).