(E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid

C27H43NO4 — CID 172769337

IUPAC(E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid
SMILESCCCCCCCCC(O)CCC(=O)O.O=C(/C=C/c1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H19NO.C12H24O3/c17-15(16-12-6-1-2-7-13-16)11-10-14-8-4-3-5-9-14;1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h3-5,8-11H,1-2,6-7,12-13H2;11,13H,2-10H2,1H3,(H,14,15)/b11-10+;
InChIKeyMSXFPOAHRDQZRS-ASTDGNLGSA-N
MW445.64 g/mol
LogP6.07
Rot. Bonds12

About (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid

(E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid (PubChem CID 172769337) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid
PubChem CID172769337
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid
SMILESCCCCCCCCC(O)CCC(=O)O.O=C(/C=C/c1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H19NO.C12H24O3/c17-15(16-12-6-1-2-7-13-16)11-10-14-8-4-3-5-9-14;1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h3-5,8-11H,1-2,6-7,12-13H2;11,13H,2-10H2,1H3,(H,14,15)/b11-10+;
InChIKeyMSXFPOAHRDQZRS-ASTDGNLGSA-N
XLogP6.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 56.07
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'}

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Related Compounds

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CID 5282904
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CID 11264760
(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid
CID 67898518
3-hydroxy-1-pyrrolidin-1-yldodecan-1-one
CID 91717749
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
(4R)-N-[(Z)-benzylideneamino]-4-hydroxyundecanamide
CID 94855865
1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
calcium;hydride;9-hydroxyoctadecanoic acid
CID 174336472

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid?
The IUPAC name of (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid (CID 172769337) is (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid.
What is the SMILES notation for (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid?
The canonical SMILES for (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid is CCCCCCCCC(O)CCC(=O)O.O=C(/C=C/c1ccccc1)N1CCCCCC1.
What is the InChIKey of (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid?
The InChIKey is MSXFPOAHRDQZRS-ASTDGNLGSA-N. The full InChI is InChI=1S/C15H19NO.C12H24O3/c17-15(16-12-6-1-2-7-13-16)11-10-14-8-4-3-5-9-14;1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h3-5,8-11H,1-2,6-7,12-13H2;11,13H,2-10H2,1H3,(H,14,15)/b11-10+;.
What are the key properties of (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid?
(E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid has a molecular weight of 445.64 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-3-phenylprop-2-en-1-one;4-hydroxydodecanoic acid is sourced from PubChem (CID 172769337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).