ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate

C17H28O4 — CID 2755515

IUPACethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate
SMILESCCOC(=O)C(C)C(=O)CC(O)CC1CC=C(C)C1(C)C
InChIInChI=1S/C17H28O4/c1-6-21-16(20)12(3)15(19)10-14(18)9-13-8-7-11(2)17(13,4)5/h7,12-14,18H,6,8-10H2,1-5H3
InChIKeySJAVHKJYVRAUGS-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.89
Rot. Bonds7

About ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate

ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate (PubChem CID 2755515) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate
PubChem CID2755515
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate
SMILESCCOC(=O)C(C)C(=O)CC(O)CC1CC=C(C)C1(C)C
InChIInChI=1S/C17H28O4/c1-6-21-16(20)12(3)15(19)10-14(18)9-13-8-7-11(2)17(13,4)5/h7,12-14,18H,6,8-10H2,1-5H3
InChIKeySJAVHKJYVRAUGS-UHFFFAOYSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Narbonolide
CID 5282035
1-Cyclopentene-1-pentanoic acid, delta-hydroxy-3,5-bis(1-methylpropyl)-beta-oxo-
CID 103739
(4S,5S,7Z,10S)-4-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 134152423
Sekothrixide
CID 6439419
methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate
CID 162934379
(3S,4S,5R,8R,10S,11R,12S,13S,14R)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid
CID 163002733
(3R,4R,5R,8R,10S,11S,12R,13R,14S)-3,11,12,13-tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadec-15-enoic acid
CID 163002734
methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate
CID 163037808
Hawatide C
CID 170990010
(9S)-Dihydronarbonolide
CID 9543569
7-[(1S,2S,6S)-6-(2,2-dimethylpropanoyloxymethyl)-2-methylcyclohex-3-en-1-yl]-3,5-dihydroxyheptanoic acid
CID 44365204
3,11,12,13-Tetrahydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxo-15-heptadecenoic acid
CID 10097023

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate (CID 2755515) is ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate is CCOC(=O)C(C)C(=O)CC(O)CC1CC=C(C)C1(C)C.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate?
The InChIKey is SJAVHKJYVRAUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-21-16(20)12(3)15(19)10-14(18)9-13-8-7-11(2)17(13,4)5/h7,12-14,18H,6,8-10H2,1-5H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate?
ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate has a molecular weight of 296.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate is sourced from PubChem (CID 2755515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).