methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate

C15H24O7 — CID 59538270

IUPACmethyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate
SMILESC=CC[C@H](CCCOC(=O)C(C)OC(=O)C(C)O)C(=O)OC
InChIInChI=1S/C15H24O7/c1-5-7-12(15(19)20-4)8-6-9-21-14(18)11(3)22-13(17)10(2)16/h5,10-12,16H,1,6-9H2,2-4H3/t10?,11?,12-/m1/s1
InChIKeyJKSOASJVPCRAHM-HTAVTVPLSA-N
MW316.35 g/mol
LogP0.99
Rot. Bonds10

About methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate

methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate (PubChem CID 59538270) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate
PubChem CID59538270
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Namemethyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate
SMILESC=CC[C@H](CCCOC(=O)C(C)OC(=O)C(C)O)C(=O)OC
InChIInChI=1S/C15H24O7/c1-5-7-12(15(19)20-4)8-6-9-21-14(18)11(3)22-13(17)10(2)16/h5,10-12,16H,1,6-9H2,2-4H3/t10?,11?,12-/m1/s1
InChIKeyJKSOASJVPCRAHM-HTAVTVPLSA-N
XLogP0.99
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate
CID 166570891
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
CID 90964369
3-(3-methoxypropyl)hex-5-en-2-one
CID 59857922
[1-oxo-1-[3-[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxopropan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxycarbonyloxypropoxy]propan-2-yl] 2-hydroxypropanoate
CID 153467290
2-[2-(2-hydroxypropanoyloxy)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 59305982
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 89398553
2-(2-methoxyethoxy)ethyl 2-[2-[2-(2-hydroxypropanoyloxy)pent-4-enoyloxy]propanoyloxy]-5-nonylsulfanylpentanoate
CID 171726569
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
2-methoxycarbonyloxyethyl 2-(2-methoxycarbonyloxypropanoyloxy)propanoate
CID 20768535
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] 2-methylpropanoate
CID 153317793
methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
CID 87461138

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate (CID 59538270) is methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate is C=CC[C@H](CCCOC(=O)C(C)OC(=O)C(C)O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate?
The InChIKey is JKSOASJVPCRAHM-HTAVTVPLSA-N. The full InChI is InChI=1S/C15H24O7/c1-5-7-12(15(19)20-4)8-6-9-21-14(18)11(3)22-13(17)10(2)16/h5,10-12,16H,1,6-9H2,2-4H3/t10?,11?,12-/m1/s1.
What are the key properties of methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate?
methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate has a molecular weight of 316.35 g/mol, XLogP of 0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[2-(2-hydroxypropanoyloxy)propanoyloxy]propyl]pent-4-enoate is sourced from PubChem (CID 59538270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).