ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate

C21H34O5 — CID 173462324

IUPACethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate
SMILESCCCCCC(=O)CCC1C(O)CC(O)C1C=CC(C)=CC(=O)OCC
InChIInChI=1S/C21H34O5/c1-4-6-7-8-16(22)10-12-18-17(19(23)14-20(18)24)11-9-15(3)13-21(25)26-5-2/h9,11,13,17-20,23-24H,4-8,10,12,14H2,1-3H3
InChIKeyHAQPVCJUGVNNBX-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.34
Rot. Bonds11

About ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate

ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate (PubChem CID 173462324) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate
PubChem CID173462324
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Nameethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate
SMILESCCCCCC(=O)CCC1C(O)CC(O)C1C=CC(C)=CC(=O)OCC
InChIInChI=1S/C21H34O5/c1-4-6-7-8-16(22)10-12-18-17(19(23)14-20(18)24)11-9-15(3)13-21(25)26-5-2/h9,11,13,17-20,23-24H,4-8,10,12,14H2,1-3H3
InChIKeyHAQPVCJUGVNNBX-UHFFFAOYSA-N
XLogP3.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hepta-2,4,6-trienoic acid
CID 88845017
ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 14772965
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
CID 35022329
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate
CID 101213975
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
CID 70597333
ethyl 3-decyltridec-2-enoate
CID 170650468
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate (CID 173462324) is ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate is CCCCCC(=O)CCC1C(O)CC(O)C1C=CC(C)=CC(=O)OCC.
What is the InChIKey of ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate?
The InChIKey is HAQPVCJUGVNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-4-6-7-8-16(22)10-12-18-17(19(23)14-20(18)24)11-9-15(3)13-21(25)26-5-2/h9,11,13,17-20,23-24H,4-8,10,12,14H2,1-3H3.
What are the key properties of ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate?
ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate has a molecular weight of 366.50 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 173462324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).