pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid

C14H20O7 — CID 175238527

IUPACpentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1.OCC(O)C(O)C(O)CO
InChIInChI=1S/C9H8O2.C5H12O5/c10-9(11)7-6-8-4-2-1-3-5-8;6-1-3(8)5(10)4(9)2-7/h1-7H,(H,10,11);3-10H,1-2H2
InChIKeyKLFBEBQGCPFZKI-UHFFFAOYSA-N
MW300.31 g/mol
LogP-1.16
Rot. Bonds6

About pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid

pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid (PubChem CID 175238527) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Namepentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid
PubChem CID175238527
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namepentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1.OCC(O)C(O)C(O)CO
InChIInChI=1S/C9H8O2.C5H12O5/c10-9(11)7-6-8-4-2-1-3-5-8;6-1-3(8)5(10)4(9)2-7/h1-7H,(H,10,11);3-10H,1-2H2
InChIKeyKLFBEBQGCPFZKI-UHFFFAOYSA-N
XLogP-1.16
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.31
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid?
The IUPAC name of pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid (CID 175238527) is pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid.
What is the SMILES notation for pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid?
The canonical SMILES for pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid is O=C(O)C=Cc1ccccc1.OCC(O)C(O)C(O)CO.
What is the InChIKey of pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid?
The InChIKey is KLFBEBQGCPFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C5H12O5/c10-9(11)7-6-8-4-2-1-3-5-8;6-1-3(8)5(10)4(9)2-7/h1-7H,(H,10,11);3-10H,1-2H2.
What are the key properties of pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid?
pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid has a molecular weight of 300.31 g/mol, XLogP of -1.16, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,2,3,4,5-pentol;3-phenylprop-2-enoic acid is sourced from PubChem (CID 175238527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).