benzene;ethyl acetate;3-phenylpropan-1-ol

C19H26O3 — CID 158644115

IUPACbenzene;ethyl acetate;3-phenylpropan-1-ol
SMILESCCOC(C)=O.OCCCc1ccccc1.c1ccccc1
InChIInChI=1S/C9H12O.C6H6.C4H8O2/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-6-5-3-1;1-3-6-4(2)5/h1-3,5-6,10H,4,7-8H2;1-6H;3H2,1-2H3
InChIKeyIATDSBOUCRKBHZ-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.87
Rot. Bonds4

About benzene;ethyl acetate;3-phenylpropan-1-ol

benzene;ethyl acetate;3-phenylpropan-1-ol (PubChem CID 158644115) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is benzene;ethyl acetate;3-phenylpropan-1-ol.

Molecular Properties

Compound Namebenzene;ethyl acetate;3-phenylpropan-1-ol
PubChem CID158644115
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namebenzene;ethyl acetate;3-phenylpropan-1-ol
SMILESCCOC(C)=O.OCCCc1ccccc1.c1ccccc1
InChIInChI=1S/C9H12O.C6H6.C4H8O2/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-6-5-3-1;1-3-6-4(2)5/h1-3,5-6,10H,4,7-8H2;1-6H;3H2,1-2H3
InChIKeyIATDSBOUCRKBHZ-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;ethyl acetate;3-phenylpropan-1-ol?
The IUPAC name of benzene;ethyl acetate;3-phenylpropan-1-ol (CID 158644115) is benzene;ethyl acetate;3-phenylpropan-1-ol.
What is the SMILES notation for benzene;ethyl acetate;3-phenylpropan-1-ol?
The canonical SMILES for benzene;ethyl acetate;3-phenylpropan-1-ol is CCOC(C)=O.OCCCc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethyl acetate;3-phenylpropan-1-ol?
The InChIKey is IATDSBOUCRKBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C6H6.C4H8O2/c10-8-4-7-9-5-2-1-3-6-9;1-2-4-6-5-3-1;1-3-6-4(2)5/h1-3,5-6,10H,4,7-8H2;1-6H;3H2,1-2H3.
What are the key properties of benzene;ethyl acetate;3-phenylpropan-1-ol?
benzene;ethyl acetate;3-phenylpropan-1-ol has a molecular weight of 302.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethyl acetate;3-phenylpropan-1-ol is sourced from PubChem (CID 158644115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).