6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate

C21H32O3 — CID 89073143

IUPAC6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCc1cccc(CCCCCCO)c1
InChIInChI=1S/C21H32O3/c1-2-21(23)24-17-10-6-4-8-13-20-15-11-14-19(18-20)12-7-3-5-9-16-22/h2,11,14-15,18,22H,1,3-10,12-13,16-17H2
InChIKeyPBYKKGUTHNYBDG-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.61
Rot. Bonds14

About 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate

6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate (PubChem CID 89073143) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
PubChem CID89073143
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCc1cccc(CCCCCCO)c1
InChIInChI=1S/C21H32O3/c1-2-21(23)24-17-10-6-4-8-13-20-15-11-14-19(18-20)12-7-3-5-9-16-22/h2,11,14-15,18,22H,1,3-10,12-13,16-17H2
InChIKeyPBYKKGUTHNYBDG-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
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

6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate
CID 122597611
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
CID 118933483

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate?
The IUPAC name of 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate (CID 89073143) is 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate?
The canonical SMILES for 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCc1cccc(CCCCCCO)c1.
What is the InChIKey of 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate?
The InChIKey is PBYKKGUTHNYBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-2-21(23)24-17-10-6-4-8-13-20-15-11-14-19(18-20)12-7-3-5-9-16-22/h2,11,14-15,18,22H,1,3-10,12-13,16-17H2.
What are the key properties of 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate?
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate is sourced from PubChem (CID 89073143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).