ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate

C17H32O5 — CID 13390964

IUPACethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate
SMILESCCOC(=O)CC(=O)CC(O)CC(C)CCCC(C)(C)OC
InChIInChI=1S/C17H32O5/c1-6-22-16(20)12-15(19)11-14(18)10-13(2)8-7-9-17(3,4)21-5/h13-14,18H,6-12H2,1-5H3
InChIKeyHNPPYGKOZVDFPP-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.88
Rot. Bonds12

About ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate

ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate (PubChem CID 13390964) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate
PubChem CID13390964
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nameethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate
SMILESCCOC(=O)CC(=O)CC(O)CC(C)CCCC(C)(C)OC
InChIInChI=1S/C17H32O5/c1-6-22-16(20)12-15(19)11-14(18)10-13(2)8-7-9-17(3,4)21-5/h13-14,18H,6-12H2,1-5H3
InChIKeyHNPPYGKOZVDFPP-UHFFFAOYSA-N
XLogP2.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
3-amino-9-methoxy-5,9-dimethyldecanoic acid
CID 170872504
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
ethyl 4-hydroxy-6-methoxy-6-methylheptanoate
CID 106676235
ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate
CID 54084564
diethyl 3-methylheptanedioate
CID 121008602
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
ethyl 5-methoxy-3-oxohexanoate
CID 58193892
1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
CID 71397391
ethyl 5-methoxy-2,5-dimethylhexanoate
CID 154290351
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate?
The IUPAC name of ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate (CID 13390964) is ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate.
What is the SMILES notation for ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate?
The canonical SMILES for ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate is CCOC(=O)CC(=O)CC(O)CC(C)CCCC(C)(C)OC.
What is the InChIKey of ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate?
The InChIKey is HNPPYGKOZVDFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-6-22-16(20)12-15(19)11-14(18)10-13(2)8-7-9-17(3,4)21-5/h13-14,18H,6-12H2,1-5H3.
What are the key properties of ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate?
ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate has a molecular weight of 316.44 g/mol, XLogP of 2.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate is sourced from PubChem (CID 13390964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).