2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid

C24H42O5 — CID 67856180

IUPAC2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCC(C)(CC)C(=O)O
InChIInChI=1S/C24H42O5/c1-5-7-15-24(4,29)16-11-13-19-18(20(25)17-21(19)26)12-9-8-10-14-23(3,6-2)22(27)28/h11,13,18-19,21,26,29H,5-10,12,14-17H2,1-4H3,(H,27,28)/b13-11+/t18-,19-,21-,23?,24?/m1/s1
InChIKeyKNBQLJPOZYZUCQ-QFAXEJAYSA-N
MW410.60 g/mol
LogP4.89
Rot. Bonds14

About 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid

2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid (PubChem CID 67856180) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid.

Molecular Properties

Compound Name2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
PubChem CID67856180
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCC(C)(CC)C(=O)O
InChIInChI=1S/C24H42O5/c1-5-7-15-24(4,29)16-11-13-19-18(20(25)17-21(19)26)12-9-8-10-14-23(3,6-2)22(27)28/h11,13,18-19,21,26,29H,5-10,12,14-17H2,1-4H3,(H,27,28)/b13-11+/t18-,19-,21-,23?,24?/m1/s1
InChIKeyKNBQLJPOZYZUCQ-QFAXEJAYSA-N
XLogP4.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 76959920
7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 54154423
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid
CID 70432494

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid?
The IUPAC name of 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid (CID 67856180) is 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid.
What is the SMILES notation for 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid?
The canonical SMILES for 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid is CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCC(C)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid?
The InChIKey is KNBQLJPOZYZUCQ-QFAXEJAYSA-N. The full InChI is InChI=1S/C24H42O5/c1-5-7-15-24(4,29)16-11-13-19-18(20(25)17-21(19)26)12-9-8-10-14-23(3,6-2)22(27)28/h11,13,18-19,21,26,29H,5-10,12,14-17H2,1-4H3,(H,27,28)/b13-11+/t18-,19-,21-,23?,24?/m1/s1.
What are the key properties of 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid?
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid has a molecular weight of 410.60 g/mol, XLogP of 4.89, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid is sourced from PubChem (CID 67856180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).