prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate

C17H26O4 — CID 58180298

IUPACprop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](C)[C@@H]1CO
InChIInChI=1S/C17H26O4/c1-3-10-21-17(20)9-7-5-4-6-8-14-15(12-18)13(2)11-16(14)19/h3-4,6,13-15,18H,1,5,7-12H2,2H3/b6-4-/t13-,14-,15+/m1/s1
InChIKeyGRSNUTZNZJOXNJ-IGSLQNPTSA-N
MW294.39 g/mol
LogP2.67
Rot. Bonds9

About prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate

prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 58180298) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID58180298
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameprop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](C)[C@@H]1CO
InChIInChI=1S/C17H26O4/c1-3-10-21-17(20)9-7-5-4-6-8-14-15(12-18)13(2)11-16(14)19/h3-4,6,13-15,18H,1,5,7-12H2,2H3/b6-4-/t13-,14-,15+/m1/s1
InChIKeyGRSNUTZNZJOXNJ-IGSLQNPTSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
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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Related Compounds

prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate
CID 58358417
prop-2-enyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 66602424
4-methyl-2-(7-oxooct-2-enyl)-3-(5-phenylpentyl)cyclopentan-1-one
CID 91200848
prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 66602829
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 129189371
prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 66601968
propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
CID 66624070
propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59773076
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
prop-2-enyl 4-hydroxybutanoate
CID 11367059

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 58180298) is prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate is C=CCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](C)[C@@H]1CO.
What is the InChIKey of prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is GRSNUTZNZJOXNJ-IGSLQNPTSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-10-21-17(20)9-7-5-4-6-8-14-15(12-18)13(2)11-16(14)19/h3-4,6,13-15,18H,1,5,7-12H2,2H3/b6-4-/t13-,14-,15+/m1/s1.
What are the key properties of prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate?
prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 294.39 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 58180298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).