2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid

C24H40O6 — CID 54294978

IUPAC2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid
SMILESC=CCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCOCC(=O)O)CCCCCC
InChIInChI=1S/C24H40O6/c1-3-5-6-8-14-24(29,13-4-2)15-10-12-20-19(21(25)17-22(20)26)11-7-9-16-30-18-23(27)28/h4,10,12,19-20,22,26,29H,2-3,5-9,11,13-18H2,1H3,(H,27,28)/t19-,20-,22-,24?/m1/s1
InChIKeySAEBCYOMCQUBMV-VQGYSVDSSA-N
MW424.58 g/mol
LogP4.05
Rot. Bonds17

About 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid

2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid (PubChem CID 54294978) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid
PubChem CID54294978
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid
SMILESC=CCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCOCC(=O)O)CCCCCC
InChIInChI=1S/C24H40O6/c1-3-5-6-8-14-24(29,13-4-2)15-10-12-20-19(21(25)17-22(20)26)11-7-9-16-30-18-23(27)28/h4,10,12,19-20,22,26,29H,2-3,5-9,11,13-18H2,1H3,(H,27,28)/t19-,20-,22-,24?/m1/s1
InChIKeySAEBCYOMCQUBMV-VQGYSVDSSA-N
XLogP4.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.05
H-Bond Donors ≤ 53
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 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid (CID 54294978) is 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid is C=CCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCOCC(=O)O)CCCCCC.
What is the InChIKey of 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid?
The InChIKey is SAEBCYOMCQUBMV-VQGYSVDSSA-N. The full InChI is InChI=1S/C24H40O6/c1-3-5-6-8-14-24(29,13-4-2)15-10-12-20-19(21(25)17-22(20)26)11-7-9-16-30-18-23(27)28/h4,10,12,19-20,22,26,29H,2-3,5-9,11,13-18H2,1H3,(H,27,28)/t19-,20-,22-,24?/m1/s1.
What are the key properties of 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid?
2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid has a molecular weight of 424.58 g/mol, XLogP of 4.05, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 54294978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).