4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

C24H30O4 — CID 168890024

IUPAC4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESCC#CCC(C)C(O)/C=C/C1CCC2Oc3c(CCCC(=O)O)cccc3C12
InChIInChI=1S/C24H30O4/c1-3-4-7-16(2)20(25)14-12-17-13-15-21-23(17)19-10-5-8-18(24(19)28-21)9-6-11-22(26)27/h5,8,10,12,14,16-17,20-21,23,25H,6-7,9,11,13,15H2,1-2H3,(H,26,27)/b14-12+
InChIKeyXGBIUKORNQZJEO-WYMLVPIESA-N
MW382.50 g/mol
LogP4.32
Rot. Bonds8

About 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (PubChem CID 168890024) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
PubChem CID168890024
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESCC#CCC(C)C(O)/C=C/C1CCC2Oc3c(CCCC(=O)O)cccc3C12
InChIInChI=1S/C24H30O4/c1-3-4-7-16(2)20(25)14-12-17-13-15-21-23(17)19-10-5-8-18(24(19)28-21)9-6-11-22(26)27/h5,8,10,12,14,16-17,20-21,23,25H,6-7,9,11,13,15H2,1-2H3,(H,26,27)/b14-12+
InChIKeyXGBIUKORNQZJEO-WYMLVPIESA-N
XLogP4.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(1R,2R,3aS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146426528
4-[(1R,2R)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 129238985
4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 101022181
2-nitrooxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 168890043
2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 168890061
4-[(1R,2R,3aS,8bS)-2-acetyloxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146579887
4-[(1R,2R,3aS,8bS)-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-methoxycarbonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146579888
potassium 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71515442
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N,N-diethylbutanamide
CID 90923609
(E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol
CID 155258442
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-phenylbutanamide
CID 91115239
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-propylbutanamide
CID 90945604

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The IUPAC name of 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (CID 168890024) is 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The canonical SMILES for 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is CC#CCC(C)C(O)/C=C/C1CCC2Oc3c(CCCC(=O)O)cccc3C12.
What is the InChIKey of 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The InChIKey is XGBIUKORNQZJEO-WYMLVPIESA-N. The full InChI is InChI=1S/C24H30O4/c1-3-4-7-16(2)20(25)14-12-17-13-15-21-23(17)19-10-5-8-18(24(19)28-21)9-6-11-22(26)27/h5,8,10,12,14,16-17,20-21,23,25H,6-7,9,11,13,15H2,1-2H3,(H,26,27)/b14-12+.
What are the key properties of 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid has a molecular weight of 382.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is sourced from PubChem (CID 168890024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).