ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate

C18H34O3 — CID 142729958

IUPACethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
SMILESCCCCC(=O)C(CC(C)C)C(CC(C)C)C(=O)OCC
InChIInChI=1S/C18H34O3/c1-7-9-10-17(19)15(11-13(3)4)16(12-14(5)6)18(20)21-8-2/h13-16H,7-12H2,1-6H3
InChIKeyKDQOWYXZQSVXOO-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.63
Rot. Bonds11

About ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate

ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate (PubChem CID 142729958) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate.

Molecular Properties

Compound Nameethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
PubChem CID142729958
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nameethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
SMILESCCCCC(=O)C(CC(C)C)C(CC(C)C)C(=O)OCC
InChIInChI=1S/C18H34O3/c1-7-9-10-17(19)15(11-13(3)4)16(12-14(5)6)18(20)21-8-2/h13-16H,7-12H2,1-6H3
InChIKeyKDQOWYXZQSVXOO-UHFFFAOYSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142730002
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate
CID 142729978
propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate
CID 142729998
2-methylpropyl 2,3-diethyl-4-oxooctanoate
CID 142729950
ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
CID 100966373
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736
diethyl 2-hexanoylpropanedioate
CID 11065103
4-amino-2-methyltetradecan-5-one
CID 116553430
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
2-methylheptan-3-one;hydrate
CID 176897102
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 6994014

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate?
The IUPAC name of ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate (CID 142729958) is ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate.
What is the SMILES notation for ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate?
The canonical SMILES for ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate is CCCCC(=O)C(CC(C)C)C(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate?
The InChIKey is KDQOWYXZQSVXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-7-9-10-17(19)15(11-13(3)4)16(12-14(5)6)18(20)21-8-2/h13-16H,7-12H2,1-6H3.
What are the key properties of ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate?
ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate has a molecular weight of 298.47 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate is sourced from PubChem (CID 142729958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).