[4-(2-amino-1-hydroxyethyl)phenyl] decanoate

C18H29NO3 — CID 121284555

IUPAC[4-(2-amino-1-hydroxyethyl)phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(O)CN)cc1
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-18(21)22-16-12-10-15(11-13-16)17(20)14-19/h10-13,17,20H,2-9,14,19H2,1H3
InChIKeyOZDJSUZSTKGEFB-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.72
Rot. Bonds11

About [4-(2-amino-1-hydroxyethyl)phenyl] decanoate

[4-(2-amino-1-hydroxyethyl)phenyl] decanoate (PubChem CID 121284555) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is [4-(2-amino-1-hydroxyethyl)phenyl] decanoate.

Molecular Properties

Compound Name[4-(2-amino-1-hydroxyethyl)phenyl] decanoate
PubChem CID121284555
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name[4-(2-amino-1-hydroxyethyl)phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(O)CN)cc1
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-18(21)22-16-12-10-15(11-13-16)17(20)14-19/h10-13,17,20H,2-9,14,19H2,1H3
InChIKeyOZDJSUZSTKGEFB-UHFFFAOYSA-N
XLogP3.72
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl) hexadecanoate
CID 12781238
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-1-hydroxyethyl)phenyl] decanoate?
The IUPAC name of [4-(2-amino-1-hydroxyethyl)phenyl] decanoate (CID 121284555) is [4-(2-amino-1-hydroxyethyl)phenyl] decanoate.
What is the SMILES notation for [4-(2-amino-1-hydroxyethyl)phenyl] decanoate?
The canonical SMILES for [4-(2-amino-1-hydroxyethyl)phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(C(O)CN)cc1.
What is the InChIKey of [4-(2-amino-1-hydroxyethyl)phenyl] decanoate?
The InChIKey is OZDJSUZSTKGEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-18(21)22-16-12-10-15(11-13-16)17(20)14-19/h10-13,17,20H,2-9,14,19H2,1H3.
What are the key properties of [4-(2-amino-1-hydroxyethyl)phenyl] decanoate?
[4-(2-amino-1-hydroxyethyl)phenyl] decanoate has a molecular weight of 307.43 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-1-hydroxyethyl)phenyl] decanoate is sourced from PubChem (CID 121284555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).