propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate

C24H44O5 — CID 57192223

IUPACpropan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate
SMILESCCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCCCC(=O)C(OC)C(=O)OC(C)C
InChIInChI=1S/C24H44O5/c1-5-6-7-8-9-10-13-19-16-17-21(25)20(19)14-11-12-15-22(26)23(28-4)24(27)29-18(2)3/h18-21,23,25H,5-17H2,1-4H3/t19-,20+,21-,23?/m0/s1
InChIKeyBTEAJPACKGUWKO-XXJJDXCVSA-N
MW412.61 g/mol
LogP5.22
Rot. Bonds16

About propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate

propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate (PubChem CID 57192223) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate
PubChem CID57192223
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Namepropan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate
SMILESCCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCCCC(=O)C(OC)C(=O)OC(C)C
InChIInChI=1S/C24H44O5/c1-5-6-7-8-9-10-13-19-16-17-21(25)20(19)14-11-12-15-22(26)23(28-4)24(27)29-18(2)3/h18-21,23,25H,5-17H2,1-4H3/t19-,20+,21-,23?/m0/s1
InChIKeyBTEAJPACKGUWKO-XXJJDXCVSA-N
XLogP5.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
CID 18594946
methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate
CID 57244267
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
2-methoxy-3-oxoundecanamide
CID 91551788
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516
ethane;1-(3-hydroxy-2-pentylcyclopentyl)propan-2-one
CID 91218401
2-nonylcyclopentane-1,3-diol
CID 163304158
1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
CID 153430167
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
CID 126511471

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate (CID 57192223) is propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate is CCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCCCC(=O)C(OC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate?
The InChIKey is BTEAJPACKGUWKO-XXJJDXCVSA-N. The full InChI is InChI=1S/C24H44O5/c1-5-6-7-8-9-10-13-19-16-17-21(25)20(19)14-11-12-15-22(26)23(28-4)24(27)29-18(2)3/h18-21,23,25H,5-17H2,1-4H3/t19-,20+,21-,23?/m0/s1.
What are the key properties of propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate?
propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate has a molecular weight of 412.61 g/mol, XLogP of 5.22, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate is sourced from PubChem (CID 57192223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).