methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C21H28O4 — CID 88637440

IUPACmethyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCOC(=O)CCC/C=C/C=C1\C(=O)C=CC1/C=C/C(O)C1CCCC1
InChIInChI=1S/C21H28O4/c1-25-21(24)11-5-3-2-4-10-18-16(13-15-20(18)23)12-14-19(22)17-8-6-7-9-17/h2,4,10,12-17,19,22H,3,5-9,11H2,1H3/b4-2+,14-12+,18-10-
InChIKeyDTNVEQXYAPYLJZ-ZHGZZIAJSA-N
MW344.45 g/mol
LogP3.67
Rot. Bonds8

About methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 88637440) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID88637440
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCOC(=O)CCC/C=C/C=C1\C(=O)C=CC1/C=C/C(O)C1CCCC1
InChIInChI=1S/C21H28O4/c1-25-21(24)11-5-3-2-4-10-18-16(13-15-20(18)23)12-14-19(22)17-8-6-7-9-17/h2,4,10,12-17,19,22H,3,5-9,11H2,1H3/b4-2+,14-12+,18-10-
InChIKeyDTNVEQXYAPYLJZ-ZHGZZIAJSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.67
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid
CID 88641090
methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 101429474
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 145374127
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70606675
methyl (E)-7-oxohept-5-enoate
CID 10920751
methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 91163041
methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 139625810
cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 122660120
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70606629
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-cyclohexyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70602769
(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 70405955

Frequently Asked Questions

What is the IUPAC name of methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 88637440) is methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is COC(=O)CCC/C=C/C=C1\C(=O)C=CC1/C=C/C(O)C1CCCC1.
What is the InChIKey of methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is DTNVEQXYAPYLJZ-ZHGZZIAJSA-N. The full InChI is InChI=1S/C21H28O4/c1-25-21(24)11-5-3-2-4-10-18-16(13-15-20(18)23)12-14-19(22)17-8-6-7-9-17/h2,4,10,12-17,19,22H,3,5-9,11H2,1H3/b4-2+,14-12+,18-10-.
What are the key properties of methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 344.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 88637440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).