2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane

C33H50O3 — CID 70615987

IUPAC2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane
SMILESC=CCC(O)(C(=O)c1ccccc1)c1ccccc1.CCCCCCCCOCCCCCCCC
InChIInChI=1S/C17H16O2.C16H34O/c1-2-13-17(19,15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h2-12,19H,1,13H2;3-16H2,1-2H3
InChIKeyJAEHSVVPTMWGRQ-UHFFFAOYSA-N
MW494.76 g/mol
LogP9.06
Rot. Bonds19

About 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane

2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane (PubChem CID 70615987) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane.

Molecular Properties

Compound Name2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane
PubChem CID70615987
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane
SMILESC=CCC(O)(C(=O)c1ccccc1)c1ccccc1.CCCCCCCCOCCCCCCCC
InChIInChI=1S/C17H16O2.C16H34O/c1-2-13-17(19,15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h2-12,19H,1,13H2;3-16H2,1-2H3
InChIKeyJAEHSVVPTMWGRQ-UHFFFAOYSA-N
XLogP9.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one
CID 70616091
(1-heptoxy-2-methylpent-4-en-2-yl)benzene
CID 163895565
benzoic acid;1-pentoxypentane
CID 70815519
3-heptoxy-1-phenylpropan-1-one
CID 116692052
1-pentoxypentane;1-phenylethenylbenzene
CID 174459575
2-nonoxyethyl benzoate
CID 140608587
4-hexoxy-5-oxo-4,5-diphenylpentanoic acid
CID 154411602
3-pentoxyprop-1-en-2-ylbenzene
CID 174460660
1-pentoxypentane;styrene
CID 174531543
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane?
The IUPAC name of 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane (CID 70615987) is 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane.
What is the SMILES notation for 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane?
The canonical SMILES for 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane is C=CCC(O)(C(=O)c1ccccc1)c1ccccc1.CCCCCCCCOCCCCCCCC.
What is the InChIKey of 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane?
The InChIKey is JAEHSVVPTMWGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2.C16H34O/c1-2-13-17(19,15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h2-12,19H,1,13H2;3-16H2,1-2H3.
What are the key properties of 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane?
2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane has a molecular weight of 494.76 g/mol, XLogP of 9.06, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane is sourced from PubChem (CID 70615987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).