9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid

C18H32O6 — CID 126457314

IUPAC9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid
SMILESCCC(O)/C=C/C1OC(C(O)CCCCCCCC(=O)O)CC1O
InChIInChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
InChIKeyABMOBHDJIUJCNP-ZHACJKMWSA-N
MW344.45 g/mol
LogP2.01
Rot. Bonds12

About 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid

9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid (PubChem CID 126457314) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid.

Molecular Properties

Compound Name9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid
PubChem CID126457314
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid
SMILESCCC(O)/C=C/C1OC(C(O)CCCCCCCC(=O)O)CC1O
InChIInChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
InChIKeyABMOBHDJIUJCNP-ZHACJKMWSA-N
XLogP2.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid?
The IUPAC name of 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid (CID 126457314) is 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid.
What is the SMILES notation for 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid?
The canonical SMILES for 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid is CCC(O)/C=C/C1OC(C(O)CCCCCCCC(=O)O)CC1O.
What is the InChIKey of 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid?
The InChIKey is ABMOBHDJIUJCNP-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+.
What are the key properties of 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid?
9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.01, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-9-[4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid is sourced from PubChem (CID 126457314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).