acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol

C22H36O4 — CID 175342063

IUPACacetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol
SMILESCC(=O)O.CC(C)(O)Cc1ccccc1.CCCCC=CC(=O)C(C)C
InChIInChI=1S/C10H14O.C10H18O.C2H4O2/c1-10(2,11)8-9-6-4-3-5-7-9;1-4-5-6-7-8-10(11)9(2)3;1-2(3)4/h3-7,11H,8H2,1-2H3;7-9H,4-6H2,1-3H3;1H3,(H,3,4)
InChIKeyRZZWSRNJZJGVIF-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.05
Rot. Bonds7

About acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol

acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol (PubChem CID 175342063) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol.

Molecular Properties

Compound Nameacetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol
PubChem CID175342063
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Nameacetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol
SMILESCC(=O)O.CC(C)(O)Cc1ccccc1.CCCCC=CC(=O)C(C)C
InChIInChI=1S/C10H14O.C10H18O.C2H4O2/c1-10(2,11)8-9-6-4-3-5-7-9;1-4-5-6-7-8-10(11)9(2)3;1-2(3)4/h3-7,11H,8H2,1-2H3;7-9H,4-6H2,1-3H3;1H3,(H,3,4)
InChIKeyRZZWSRNJZJGVIF-UHFFFAOYSA-N
XLogP5.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

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4-hydroxy-1-phenylbut-3-en-1-one;2-methyl-1-phenylpropan-2-ol
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CID 158204021
CID 158204021
(Z,2S,12R)-2-benzyl-12-hydroxy-2-methyloctadec-9-enamide
CID 175755885
2-methyl-3-oxodec-4-enoic acid
CID 160584572
8-benzylpentadecan-8-ol
CID 13016086
(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
CID 22261491
hept-2-enoic acid;2-methylbut-2-enoic acid;styrene
CID 67206823

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol?
The IUPAC name of acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol (CID 175342063) is acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol.
What is the SMILES notation for acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol?
The canonical SMILES for acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol is CC(=O)O.CC(C)(O)Cc1ccccc1.CCCCC=CC(=O)C(C)C.
What is the InChIKey of acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol?
The InChIKey is RZZWSRNJZJGVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C10H18O.C2H4O2/c1-10(2,11)8-9-6-4-3-5-7-9;1-4-5-6-7-8-10(11)9(2)3;1-2(3)4/h3-7,11H,8H2,1-2H3;7-9H,4-6H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol?
acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol has a molecular weight of 364.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylnon-4-en-3-one;2-methyl-1-phenylpropan-2-ol is sourced from PubChem (CID 175342063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).