7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid

C22H34O4 — CID 22813114

IUPAC7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid
SMILESCC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H34O4/c1-4-5-10-16(2)20(23)14-13-18-17(3)15-21(24)19(18)11-8-6-7-9-12-22(25)26/h13-14,16-20,23H,6-12,15H2,1-3H3,(H,25,26)/b14-13+/t16?,17-,18+,19-,20-/m1/s1
InChIKeyOQAWIKRUHZTFHX-ZFWCEFETSA-N
MW362.51 g/mol
LogP4.22
Rot. Bonds11

About 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid (PubChem CID 22813114) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid
PubChem CID22813114
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid
SMILESCC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H34O4/c1-4-5-10-16(2)20(23)14-13-18-17(3)15-21(24)19(18)11-8-6-7-9-12-22(25)26/h13-14,16-20,23H,6-12,15H2,1-3H3,(H,25,26)/b14-13+/t16?,17-,18+,19-,20-/m1/s1
InChIKeyOQAWIKRUHZTFHX-ZFWCEFETSA-N
XLogP4.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid (CID 22813114) is 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid is CC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid?
The InChIKey is OQAWIKRUHZTFHX-ZFWCEFETSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-5-10-16(2)20(23)14-13-18-17(3)15-21(24)19(18)11-8-6-7-9-12-22(25)26/h13-14,16-20,23H,6-12,15H2,1-3H3,(H,25,26)/b14-13+/t16?,17-,18+,19-,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22813114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).