ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate

C24H42O5 — CID 57234137

IUPACethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate
SMILESCCCCCC1(CC=C2CC[C@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C24H42O5/c1-3-5-10-16-24(28-18-19-29-24)17-15-20-13-14-22(25)21(20)11-8-6-7-9-12-23(26)27-4-2/h15,21-22,25H,3-14,16-19H2,1-2H3/t21-,22+/m1/s1
InChIKeyNSYWSTXZAIXBRQ-YADHBBJMSA-N
MW410.60 g/mol
LogP5.30
Rot. Bonds14

About ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate

ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate (PubChem CID 57234137) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate
PubChem CID57234137
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Nameethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate
SMILESCCCCCC1(CC=C2CC[C@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C24H42O5/c1-3-5-10-16-24(28-18-19-29-24)17-15-20-13-14-22(25)21(20)11-8-6-7-9-12-23(26)27-4-2/h15,21-22,25H,3-14,16-19H2,1-2H3/t21-,22+/m1/s1
InChIKeyNSYWSTXZAIXBRQ-YADHBBJMSA-N
XLogP5.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

(7R,8Z)-11-methoxycarbonyl-9-methyl-1,4-dioxaspiro[4.7]dodec-8-ene-7-carboxylic acid
CID 21592656
[(E)-9-hydroxy-4,8-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)non-3-enyl] acetate
CID 9922863
2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 21450495
butyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 53654062
butyl 7-[(1R,2S)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 53654063
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(3-methylbutyl)heptanoate
CID 53708187
ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(3-methylbutyl)heptanoate
CID 53708188
7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoic acid
CID 53735317
7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoic acid
CID 53735318
propyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 53751328
propyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 53751329
propyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4-methyloctylidene)cyclopentyl]heptanoate
CID 53784311

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate (CID 57234137) is ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate is CCCCCC1(CC=C2CC[C@H](O)[C@@H]2CCCCCCC(=O)OCC)OCCO1.
What is the InChIKey of ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate?
The InChIKey is NSYWSTXZAIXBRQ-YADHBBJMSA-N. The full InChI is InChI=1S/C24H42O5/c1-3-5-10-16-24(28-18-19-29-24)17-15-20-13-14-22(25)21(20)11-8-6-7-9-12-23(26)27-4-2/h15,21-22,25H,3-14,16-19H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate?
ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate has a molecular weight of 410.60 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate is sourced from PubChem (CID 57234137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).