ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate

C22H40O5 — CID 14772965

IUPACethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
SMILESCCCCCC(=O)CCC1C(O)CC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C22H40O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h18-21,24-25H,3-16H2,1-2H3
InChIKeyJKASAWNCQFEQEW-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.18
Rot. Bonds15

About ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate

ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate (PubChem CID 14772965) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
PubChem CID14772965
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Nameethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
SMILESCCCCCC(=O)CCC1C(O)CC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C22H40O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h18-21,24-25H,3-16H2,1-2H3
InChIKeyJKASAWNCQFEQEW-UHFFFAOYSA-N
XLogP4.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
CID 35022329
ethyl decanoate;methanol
CID 161391102
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
methyl 7-[(2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071370
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl 5-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-3-methylpenta-2,4-dienoate
CID 173462324

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate (CID 14772965) is ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate is CCCCCC(=O)CCC1C(O)CC(O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate?
The InChIKey is JKASAWNCQFEQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h18-21,24-25H,3-16H2,1-2H3.
What are the key properties of ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate?
ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate has a molecular weight of 384.56 g/mol, XLogP of 4.18, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate is sourced from PubChem (CID 14772965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).