ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate

C16H32O2 — CID 130341585

IUPACethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate
SMILESCCOC(=O)C(C)(C)[C@](C)(CC)CC(C)(C)CC
InChIInChI=1S/C16H32O2/c1-9-14(4,5)12-16(8,10-2)15(6,7)13(17)18-11-3/h9-12H2,1-8H3/t16-/m1/s1
InChIKeySOLHGCYMCNNCHH-MRXNPFEDSA-N
MW256.43 g/mol
LogP4.82
Rot. Bonds7

About ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate

ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate (PubChem CID 130341585) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate.

Molecular Properties

Compound Nameethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate
PubChem CID130341585
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nameethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate
SMILESCCOC(=O)C(C)(C)[C@](C)(CC)CC(C)(C)CC
InChIInChI=1S/C16H32O2/c1-9-14(4,5)12-16(8,10-2)15(6,7)13(17)18-11-3/h9-12H2,1-8H3/t16-/m1/s1
InChIKeySOLHGCYMCNNCHH-MRXNPFEDSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
CID 153452980

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate?
The IUPAC name of ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate (CID 130341585) is ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate.
What is the SMILES notation for ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate?
The canonical SMILES for ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate is CCOC(=O)C(C)(C)[C@](C)(CC)CC(C)(C)CC.
What is the InChIKey of ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate?
The InChIKey is SOLHGCYMCNNCHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H32O2/c1-9-14(4,5)12-16(8,10-2)15(6,7)13(17)18-11-3/h9-12H2,1-8H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate?
ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate has a molecular weight of 256.43 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-ethyl-2,2,3,5,5-pentamethylheptanoate is sourced from PubChem (CID 130341585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).