1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate

C17H22O9 — CID 171580769

IUPAC1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate
SMILESC#CCOC(=O)/C=C/C(=O)OCC(C)OC(=O)CCC(=O)OCC(C)O
InChIInChI=1S/C17H22O9/c1-4-9-23-14(19)5-6-16(21)25-11-13(3)26-17(22)8-7-15(20)24-10-12(2)18/h1,5-6,12-13,18H,7-11H2,2-3H3/b6-5+
InChIKeyIGJNFCWTAXZZKT-AATRIKPKSA-N
MW370.35 g/mol
LogP-0.10
Rot. Bonds11

About 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate

1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate (PubChem CID 171580769) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate
PubChem CID171580769
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate
SMILESC#CCOC(=O)/C=C/C(=O)OCC(C)OC(=O)CCC(=O)OCC(C)O
InChIInChI=1S/C17H22O9/c1-4-9-23-14(19)5-6-16(21)25-11-13(3)26-17(22)8-7-15(20)24-10-12(2)18/h1,5-6,12-13,18H,7-11H2,2-3H3/b6-5+
InChIKeyIGJNFCWTAXZZKT-AATRIKPKSA-N
XLogP-0.10
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
CID 123883116
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
prop-2-ynyl (E)-pent-2-enoate
CID 131234881
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276
2-[2-(2-butanoyloxypropoxy)propoxy]propyl butanoate
CID 139914306
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-dodecanoyloxypropyl pentadecanoate
CID 74829220

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate?
The IUPAC name of 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate (CID 171580769) is 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate.
What is the SMILES notation for 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate?
The canonical SMILES for 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate is C#CCOC(=O)/C=C/C(=O)OCC(C)OC(=O)CCC(=O)OCC(C)O.
What is the InChIKey of 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate?
The InChIKey is IGJNFCWTAXZZKT-AATRIKPKSA-N. The full InChI is InChI=1S/C17H22O9/c1-4-9-23-14(19)5-6-16(21)25-11-13(3)26-17(22)8-7-15(20)24-10-12(2)18/h1,5-6,12-13,18H,7-11H2,2-3H3/b6-5+.
What are the key properties of 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate?
1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate has a molecular weight of 370.35 g/mol, XLogP of -0.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxypropyl) 4-O-[1-[(E)-4-oxo-4-prop-2-ynoxybut-2-enoyl]oxypropan-2-yl] butanedioate is sourced from PubChem (CID 171580769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).