ethyl 3-(2-phenylethyl)heptanoate

C17H26O2 — CID 102077330

IUPACethyl 3-(2-phenylethyl)heptanoate
SMILESCCCCC(CCc1ccccc1)CC(=O)OCC
InChIInChI=1S/C17H26O2/c1-3-5-9-16(14-17(18)19-4-2)13-12-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3
InChIKeySGNUPTOGIAGGHB-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.38
Rot. Bonds9

About ethyl 3-(2-phenylethyl)heptanoate

ethyl 3-(2-phenylethyl)heptanoate (PubChem CID 102077330) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl 3-(2-phenylethyl)heptanoate.

Molecular Properties

Compound Nameethyl 3-(2-phenylethyl)heptanoate
PubChem CID102077330
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl 3-(2-phenylethyl)heptanoate
SMILESCCCCC(CCc1ccccc1)CC(=O)OCC
InChIInChI=1S/C17H26O2/c1-3-5-9-16(14-17(18)19-4-2)13-12-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3
InChIKeySGNUPTOGIAGGHB-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
ethyl 3-bromo-5-phenylpentanoate
CID 18918606
ethyl 3-(nitromethyl)-5-phenylpentanoate
CID 66971360
ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 134879379
phenyl 3-(2-phenylethyl)hexanoate
CID 57078711
ethyl 3-butylnonanoate
CID 131636821
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
butylbenzene;ethyl carbamate
CID 175305774
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-phenylethyl)heptanoate?
The IUPAC name of ethyl 3-(2-phenylethyl)heptanoate (CID 102077330) is ethyl 3-(2-phenylethyl)heptanoate.
What is the SMILES notation for ethyl 3-(2-phenylethyl)heptanoate?
The canonical SMILES for ethyl 3-(2-phenylethyl)heptanoate is CCCCC(CCc1ccccc1)CC(=O)OCC.
What is the InChIKey of ethyl 3-(2-phenylethyl)heptanoate?
The InChIKey is SGNUPTOGIAGGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-9-16(14-17(18)19-4-2)13-12-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3.
What are the key properties of ethyl 3-(2-phenylethyl)heptanoate?
ethyl 3-(2-phenylethyl)heptanoate has a molecular weight of 262.39 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-phenylethyl)heptanoate is sourced from PubChem (CID 102077330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).