ethyl (2R,4R)-2,4-dimethylhexanoate

C10H20O2 — CID 143853541

IUPACethyl (2R,4R)-2,4-dimethylhexanoate
SMILESCCOC(=O)[C@H](C)C[C@H](C)CC
InChIInChI=1S/C10H20O2/c1-5-8(3)7-9(4)10(11)12-6-2/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyKKRNCSIOYJZTLE-RKDXNWHRSA-N
MW172.27 g/mol
LogP2.62
Rot. Bonds5

About ethyl (2R,4R)-2,4-dimethylhexanoate

ethyl (2R,4R)-2,4-dimethylhexanoate (PubChem CID 143853541) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl (2R,4R)-2,4-dimethylhexanoate.

Molecular Properties

Compound Nameethyl (2R,4R)-2,4-dimethylhexanoate
PubChem CID143853541
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl (2R,4R)-2,4-dimethylhexanoate
SMILESCCOC(=O)[C@H](C)C[C@H](C)CC
InChIInChI=1S/C10H20O2/c1-5-8(3)7-9(4)10(11)12-6-2/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyKKRNCSIOYJZTLE-RKDXNWHRSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R,4S,6S)-6-hydroxy-2,4-dimethylheptanoate
CID 11008997
ethyl (2S)-2-amino-4-methylhexanoate
CID 86635246
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
ethane;ethyl 2-methylbutanoate
CID 144747106
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
diethyl 2-methyl-4-(6-methyloctyl)pentanedioate
CID 59993625
ethyl 5-(2-methoxypropanoyloxy)-2,4-dimethylpentanoate
CID 20725148
6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
CID 59867004
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl (3R)-3-methylpentanoate
CID 7567160
CID 89060665
CID 89060665

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-2,4-dimethylhexanoate?
The IUPAC name of ethyl (2R,4R)-2,4-dimethylhexanoate (CID 143853541) is ethyl (2R,4R)-2,4-dimethylhexanoate.
What is the SMILES notation for ethyl (2R,4R)-2,4-dimethylhexanoate?
The canonical SMILES for ethyl (2R,4R)-2,4-dimethylhexanoate is CCOC(=O)[C@H](C)C[C@H](C)CC.
What is the InChIKey of ethyl (2R,4R)-2,4-dimethylhexanoate?
The InChIKey is KKRNCSIOYJZTLE-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-8(3)7-9(4)10(11)12-6-2/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of ethyl (2R,4R)-2,4-dimethylhexanoate?
ethyl (2R,4R)-2,4-dimethylhexanoate has a molecular weight of 172.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-2,4-dimethylhexanoate is sourced from PubChem (CID 143853541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).