2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid

C15H20O10 — CID 88819588

IUPAC2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid
SMILESC=CC(=O)OCCC(=O)OC(CC(=O)OC(C)C(=O)O)OC(=O)CC
InChIInChI=1S/C15H20O10/c1-4-10(16)22-7-6-12(18)25-14(24-11(17)5-2)8-13(19)23-9(3)15(20)21/h4,9,14H,1,5-8H2,2-3H3,(H,20,21)
InChIKeyNACBUKWPHZRZPP-UHFFFAOYSA-N
MW360.32 g/mol
LogP0.33
Rot. Bonds11

About 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid

2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid (PubChem CID 88819588) has the molecular formula C15H20O10 and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid
PubChem CID88819588
Molecular FormulaC15H20O10
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Name2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid
SMILESC=CC(=O)OCCC(=O)OC(CC(=O)OC(C)C(=O)O)OC(=O)CC
InChIInChI=1S/C15H20O10/c1-4-10(16)22-7-6-12(18)25-14(24-11(17)5-2)8-13(19)23-9(3)15(20)21/h4,9,14H,1,5-8H2,2-3H3,(H,20,21)
InChIKeyNACBUKWPHZRZPP-UHFFFAOYSA-N
XLogP0.33
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-prop-2-enoyloxypropanoyloxy)propyl 3-prop-2-enoyloxypropanoate
CID 141139958
3-[2-(3-prop-2-enoyloxypropanoyloxy)propanoyloxy]propanoic acid
CID 170162415
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid
CID 141428250
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
carbamic acid;propyl prop-2-enoate
CID 87571569
(2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid
CID 135353579
2-(2-prop-2-enoyloxyethyl)but-2-enoic acid
CID 91538853
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
N,N-di(propan-2-yl)propan-2-amine;propyl prop-2-enoate
CID 146373089
N-propan-2-ylpropan-2-amine;propyl prop-2-enoate
CID 175325942

Frequently Asked Questions

What is the IUPAC name of 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid?
The IUPAC name of 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid (CID 88819588) is 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid?
The canonical SMILES for 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid is C=CC(=O)OCCC(=O)OC(CC(=O)OC(C)C(=O)O)OC(=O)CC.
What is the InChIKey of 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid?
The InChIKey is NACBUKWPHZRZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O10/c1-4-10(16)22-7-6-12(18)25-14(24-11(17)5-2)8-13(19)23-9(3)15(20)21/h4,9,14H,1,5-8H2,2-3H3,(H,20,21).
What are the key properties of 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid?
2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid has a molecular weight of 360.32 g/mol, XLogP of 0.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-propanoyloxy-3-(3-prop-2-enoyloxypropanoyloxy)propanoyl]oxypropanoic acid is sourced from PubChem (CID 88819588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).