ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid

C26H48O7 — CID 173064380

IUPACethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid
SMILESCCCCCCCCCC(C)(OC=CC(=O)O)Oc1ccccc1.CCO.CCO.CCO
InChIInChI=1S/C20H30O4.3C2H6O/c1-3-4-5-6-7-8-12-16-20(2,23-17-15-19(21)22)24-18-13-10-9-11-14-18;3*1-2-3/h9-11,13-15,17H,3-8,12,16H2,1-2H3,(H,21,22);3*3H,2H2,1H3
InChIKeyZUJPELOONOBNIF-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.53
Rot. Bonds13

About ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid

ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid (PubChem CID 173064380) has the molecular formula C26H48O7 and a molecular weight of 472.66 g/mol. Its IUPAC name is ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid.

Molecular Properties

Compound Nameethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid
PubChem CID173064380
Molecular FormulaC26H48O7
Molecular Weight472.66 g/mol
Exact Mass472.34
IUPAC Nameethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid
SMILESCCCCCCCCCC(C)(OC=CC(=O)O)Oc1ccccc1.CCO.CCO.CCO
InChIInChI=1S/C20H30O4.3C2H6O/c1-3-4-5-6-7-8-12-16-20(2,23-17-15-19(21)22)24-18-13-10-9-11-14-18;3*1-2-3/h9-11,13-15,17H,3-8,12,16H2,1-2H3,(H,21,22);3*3H,2H2,1H3
InChIKeyZUJPELOONOBNIF-UHFFFAOYSA-N
XLogP5.53
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyheptan-2-yl carbamate
CID 70560200
2-methyl-3-(2-phenoxyhexan-2-yloxy)prop-2-enoic acid
CID 91256129
2-pentyl-2-phenoxyheptanoic acid
CID 150989456
1,1-diphenoxydecoxybenzene
CID 150135541
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
CID 67329691
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
2-(1,1-diphenoxynonyl)phenol
CID 66866946
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
2-(2-ethoxyethoxy)-2-phenoxyundecanoic acid
CID 122610864
3-methyloct-1-yn-3-yloxybenzene
CID 10398427
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583

Frequently Asked Questions

What is the IUPAC name of ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid?
The IUPAC name of ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid (CID 173064380) is ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid.
What is the SMILES notation for ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid?
The canonical SMILES for ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid is CCCCCCCCCC(C)(OC=CC(=O)O)Oc1ccccc1.CCO.CCO.CCO.
What is the InChIKey of ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid?
The InChIKey is ZUJPELOONOBNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4.3C2H6O/c1-3-4-5-6-7-8-12-16-20(2,23-17-15-19(21)22)24-18-13-10-9-11-14-18;3*1-2-3/h9-11,13-15,17H,3-8,12,16H2,1-2H3,(H,21,22);3*3H,2H2,1H3.
What are the key properties of ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid?
ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid has a molecular weight of 472.66 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-(2-phenoxyundecan-2-yloxy)prop-2-enoic acid is sourced from PubChem (CID 173064380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).