ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate

C19H30O4 — CID 174922594

IUPACethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
SMILESCCOC(=O)CCC(C)C.CCOC(=O)CCc1ccccc1
InChIInChI=1S/C11H14O2.C8H16O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-4-10-8(9)6-5-7(2)3/h3-7H,2,8-9H2,1H3;7H,4-6H2,1-3H3
InChIKeyCHTLPHGLTAYIQG-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.17
Rot. Bonds8

About ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate

ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate (PubChem CID 174922594) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
PubChem CID174922594
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Nameethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
SMILESCCOC(=O)CCC(C)C.CCOC(=O)CCc1ccccc1
InChIInChI=1S/C11H14O2.C8H16O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-4-10-8(9)6-5-7(2)3/h3-7H,2,8-9H2,1H3;7H,4-6H2,1-3H3
InChIKeyCHTLPHGLTAYIQG-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
2-phenylethyl 4-methylpentanoate
CID 69256004
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 4-(2-phenylethylamino)pentanoate
CID 67423841
8-methylnonyl 3-phenylpropanoate
CID 129279386
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl (4S)-4-amino-5-phenylpentanoate
CID 46237823
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate?
The IUPAC name of ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate (CID 174922594) is ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate.
What is the SMILES notation for ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate?
The canonical SMILES for ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate is CCOC(=O)CCC(C)C.CCOC(=O)CCc1ccccc1.
What is the InChIKey of ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate?
The InChIKey is CHTLPHGLTAYIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C8H16O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-4-10-8(9)6-5-7(2)3/h3-7H,2,8-9H2,1H3;7H,4-6H2,1-3H3.
What are the key properties of ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate?
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate has a molecular weight of 322.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate is sourced from PubChem (CID 174922594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).