2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid

C14H18O7 — CID 142727175

IUPAC2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid
SMILESC=CCC(OC(=O)C(=C)C)C(O)(OC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C14H18O7/c1-6-7-10(20-11(15)8(2)3)14(19,13(17)18)21-12(16)9(4)5/h6,10,19H,1-2,4,7H2,3,5H3,(H,17,18)
InChIKeyBLQXJZLVFPCEON-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.94
Rot. Bonds8

About 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid

2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid (PubChem CID 142727175) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid.

Molecular Properties

Compound Name2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid
PubChem CID142727175
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid
SMILESC=CCC(OC(=O)C(=C)C)C(O)(OC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C14H18O7/c1-6-7-10(20-11(15)8(2)3)14(19,13(17)18)21-12(16)9(4)5/h6,10,19H,1-2,4,7H2,3,5H3,(H,17,18)
InChIKeyBLQXJZLVFPCEON-UHFFFAOYSA-N
XLogP0.94
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid?
The IUPAC name of 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid (CID 142727175) is 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid.
What is the SMILES notation for 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid?
The canonical SMILES for 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid is C=CCC(OC(=O)C(=C)C)C(O)(OC(=O)C(=C)C)C(=O)O.
What is the InChIKey of 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid?
The InChIKey is BLQXJZLVFPCEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-6-7-10(20-11(15)8(2)3)14(19,13(17)18)21-12(16)9(4)5/h6,10,19H,1-2,4,7H2,3,5H3,(H,17,18).
What are the key properties of 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid?
2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid has a molecular weight of 298.29 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,3-bis(2-methylprop-2-enoyloxy)hex-5-enoic acid is sourced from PubChem (CID 142727175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).