4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid

C26H36O6 — CID 157448141

IUPAC4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid
SMILESCCC(O)C(C)C(O)CC.CCc1ccc(C(=O)O)cc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H10O2.C9H8O2.C8H18O2/c1-2-7-3-5-8(6-4-7)9(10)11;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(9)6(3)8(10)5-2/h3-6H,2H2,1H3,(H,10,11);1-7H,(H,10,11);6-10H,4-5H2,1-3H3
InChIKeyBSLXNTVOBGCTKA-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.90
Rot. Bonds8

About 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid

4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid (PubChem CID 157448141) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid
PubChem CID157448141
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid
SMILESCCC(O)C(C)C(O)CC.CCc1ccc(C(=O)O)cc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H10O2.C9H8O2.C8H18O2/c1-2-7-3-5-8(6-4-7)9(10)11;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(9)6(3)8(10)5-2/h3-6H,2H2,1H3,(H,10,11);1-7H,(H,10,11);6-10H,4-5H2,1-3H3
InChIKeyBSLXNTVOBGCTKA-UHFFFAOYSA-N
XLogP4.90
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid?
The IUPAC name of 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid (CID 157448141) is 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid.
What is the SMILES notation for 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid?
The canonical SMILES for 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid is CCC(O)C(C)C(O)CC.CCc1ccc(C(=O)O)cc1.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid?
The InChIKey is BSLXNTVOBGCTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C9H8O2.C8H18O2/c1-2-7-3-5-8(6-4-7)9(10)11;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(9)6(3)8(10)5-2/h3-6H,2H2,1H3,(H,10,11);1-7H,(H,10,11);6-10H,4-5H2,1-3H3.
What are the key properties of 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid?
4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid has a molecular weight of 444.57 g/mol, XLogP of 4.90, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzoic acid;4-methylheptane-3,5-diol;3-phenylprop-2-enoic acid is sourced from PubChem (CID 157448141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).