[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate

C19H32O5 — CID 163073103

IUPAC[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
SMILESCCC(=O)[C@H](C)C(=O)O[C@H]([C@H](C)C(=O)CC)[C@H](C)C(=O)[C@@H](C)CC
InChIInChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3/t11-,12+,13-,14+,18+/m0/s1
InChIKeyYVNLIKGLYXFWBE-ZZRRNANISA-N
MW340.46 g/mol
LogP3.38
Rot. Bonds11

About [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate

[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate (PubChem CID 163073103) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
PubChem CID163073103
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
SMILESCCC(=O)[C@H](C)C(=O)O[C@H]([C@H](C)C(=O)CC)[C@H](C)C(=O)[C@@H](C)CC
InChIInChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3/t11-,12+,13-,14+,18+/m0/s1
InChIKeyYVNLIKGLYXFWBE-ZZRRNANISA-N
XLogP3.38
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Octyldodecyl Stearoyl Stearate
CID 174782
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Diethyl tetradecylpropanedioate
CID 252353
2-Ethylhexyl 12-(acetoxy)octadecanoate
CID 3017290
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
Ethyl 2-acetylnonanoate
CID 98975
Diethyl dodecylpropanedioate
CID 252349
Tridecyl Stearoyl Stearate
CID 87208535
i-Propyl 12-methyltetradecanoate
CID 91693380

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate?
The IUPAC name of [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate (CID 163073103) is [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate.
What is the SMILES notation for [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate?
The canonical SMILES for [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate is CCC(=O)[C@H](C)C(=O)O[C@H]([C@H](C)C(=O)CC)[C@H](C)C(=O)[C@@H](C)CC.
What is the InChIKey of [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate?
The InChIKey is YVNLIKGLYXFWBE-ZZRRNANISA-N. The full InChI is InChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3/t11-,12+,13-,14+,18+/m0/s1.
What are the key properties of [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate?
[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate has a molecular weight of 340.46 g/mol, XLogP of 3.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate is sourced from PubChem (CID 163073103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).