ethyl 4-methyl-6-phenylheptanoate

C16H24O2 — CID 158915322

IUPACethyl 4-methyl-6-phenylheptanoate
SMILESCCOC(=O)CCC(C)CC(C)c1ccccc1
InChIInChI=1S/C16H24O2/c1-4-18-16(17)11-10-13(2)12-14(3)15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3
InChIKeyZVCCPXAINBYPHT-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-methyl-6-phenylheptanoate

ethyl 4-methyl-6-phenylheptanoate (PubChem CID 158915322) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 4-methyl-6-phenylheptanoate.

Molecular Properties

Compound Nameethyl 4-methyl-6-phenylheptanoate
PubChem CID158915322
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethyl 4-methyl-6-phenylheptanoate
SMILESCCOC(=O)CCC(C)CC(C)c1ccccc1
InChIInChI=1S/C16H24O2/c1-4-18-16(17)11-10-13(2)12-14(3)15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3
InChIKeyZVCCPXAINBYPHT-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
CID 10944846
(3-ethoxy-3-oxopropyl)-(3-phenylbutyl)phosphinic acid
CID 68802721
ethyl 4-phenyl-4-phosphorosobutanoate
CID 174776094
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
4-methylheptan-2-ylbenzene
CID 21055597
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 6-(2-phenylpropylamino)hexanoate
CID 104591443
ethyl (4S,5R)-5-[dimethyl(phenyl)silyl]-4-methyl-5-phenylpentanoate
CID 11725705
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
CID 62399205
3-phenylbutyl pentanoate
CID 101292557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-phenylheptanoate?
The IUPAC name of ethyl 4-methyl-6-phenylheptanoate (CID 158915322) is ethyl 4-methyl-6-phenylheptanoate.
What is the SMILES notation for ethyl 4-methyl-6-phenylheptanoate?
The canonical SMILES for ethyl 4-methyl-6-phenylheptanoate is CCOC(=O)CCC(C)CC(C)c1ccccc1.
What is the InChIKey of ethyl 4-methyl-6-phenylheptanoate?
The InChIKey is ZVCCPXAINBYPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-18-16(17)11-10-13(2)12-14(3)15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3.
What are the key properties of ethyl 4-methyl-6-phenylheptanoate?
ethyl 4-methyl-6-phenylheptanoate has a molecular weight of 248.37 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-phenylheptanoate is sourced from PubChem (CID 158915322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).