ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate

C25H48O4 — CID 59888145

IUPACethyl 2-hexyl-5-methoxy-3-oxohexadecanoate
SMILESCCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)OCC)OC
InChIInChI=1S/C25H48O4/c1-5-8-10-12-13-14-15-16-17-19-22(28-4)21-24(26)23(25(27)29-7-3)20-18-11-9-6-2/h22-23H,5-21H2,1-4H3
InChIKeyJTEMEMFTLJDBND-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.03
Rot. Bonds21

About ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate

ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate (PubChem CID 59888145) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate.

Molecular Properties

Compound Nameethyl 2-hexyl-5-methoxy-3-oxohexadecanoate
PubChem CID59888145
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Nameethyl 2-hexyl-5-methoxy-3-oxohexadecanoate
SMILESCCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)OCC)OC
InChIInChI=1S/C25H48O4/c1-5-8-10-12-13-14-15-16-17-19-22(28-4)21-24(26)23(25(27)29-7-3)20-18-11-9-6-2/h22-23H,5-21H2,1-4H3
InChIKeyJTEMEMFTLJDBND-UHFFFAOYSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 121904
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4-Methylpentanoic Acid (1S)-1-[[(2S,3S-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
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(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-propyl-oxacyclotetradecane-2,10-dione
CID 10408709
(3S,4S,6S)-3-dodecanoyl-4,6-dimethyloxan-2-one
CID 17752713
3-Dodecanoyl-4,6-dimethyloxan-2-one
CID 73408095
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CID 3048011
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CID 9980136
[(2S,4S,5R,6S,7S,10S,12S,13R,14S,15S)-12-acetyloxy-2,10-bis[(2R)-2-acetyloxypropyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadec-4-yl] acetate
CID 101924651
[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 162914431
[(4R,5R,6S,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2R)-2-methyl-3-oxopentanoate
CID 162914432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate?
The IUPAC name of ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate (CID 59888145) is ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate.
What is the SMILES notation for ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate?
The canonical SMILES for ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate is CCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)OCC)OC.
What is the InChIKey of ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate?
The InChIKey is JTEMEMFTLJDBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-8-10-12-13-14-15-16-17-19-22(28-4)21-24(26)23(25(27)29-7-3)20-18-11-9-6-2/h22-23H,5-21H2,1-4H3.
What are the key properties of ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate?
ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate has a molecular weight of 412.66 g/mol, XLogP of 7.03, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hexyl-5-methoxy-3-oxohexadecanoate is sourced from PubChem (CID 59888145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).