[(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate

C19H30O5 — CID 16724677

IUPAC[(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate
SMILESC=CCCC[C@H](C)OC(=O)CC(=O)[C@@H]1C[C@@H](OCOC)C[C@H]1C=C
InChIInChI=1S/C19H30O5/c1-5-7-8-9-14(3)24-19(21)12-18(20)17-11-16(23-13-22-4)10-15(17)6-2/h5-6,14-17H,1-2,7-13H2,3-4H3/t14-,15+,16-,17+/m0/s1
InChIKeyHMXHCFHSGNXEMT-VVLHAWIVSA-N
MW338.44 g/mol
LogP3.43
Rot. Bonds12

About [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate

[(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate (PubChem CID 16724677) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate.

Molecular Properties

Compound Name[(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate
PubChem CID16724677
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate
SMILESC=CCCC[C@H](C)OC(=O)CC(=O)[C@@H]1C[C@@H](OCOC)C[C@H]1C=C
InChIInChI=1S/C19H30O5/c1-5-7-8-9-14(3)24-19(21)12-18(20)17-11-16(23-13-22-4)10-15(17)6-2/h5-6,14-17H,1-2,7-13H2,3-4H3/t14-,15+,16-,17+/m0/s1
InChIKeyHMXHCFHSGNXEMT-VVLHAWIVSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione
CID 16724678
(1R,6S,10Z,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione
CID 16724679
Methyl 7-(3-acetyloxy-2-ethenyl-5-oxocyclopentyl)heptanoate
CID 53644275
Dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate
CID 10090425
methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate
CID 10710091
ethyl (1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentane-1-carboxylate
CID 16724637
(1R,7S,11E,13S,15S)-15-(methoxymethoxy)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-ene-2,5-dione
CID 16724638

Frequently Asked Questions

What is the IUPAC name of [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate?
The IUPAC name of [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate (CID 16724677) is [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate.
What is the SMILES notation for [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate?
The canonical SMILES for [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate is C=CCCC[C@H](C)OC(=O)CC(=O)[C@@H]1C[C@@H](OCOC)C[C@H]1C=C.
What is the InChIKey of [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate?
The InChIKey is HMXHCFHSGNXEMT-VVLHAWIVSA-N. The full InChI is InChI=1S/C19H30O5/c1-5-7-8-9-14(3)24-19(21)12-18(20)17-11-16(23-13-22-4)10-15(17)6-2/h5-6,14-17H,1-2,7-13H2,3-4H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate?
[(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate has a molecular weight of 338.44 g/mol, XLogP of 3.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-hept-6-en-2-yl] 3-[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]-3-oxopropanoate is sourced from PubChem (CID 16724677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).