[4-(hydroxymethyl)phenyl] undecanoate

C18H28O3 — CID 167515185

IUPAC[4-(hydroxymethyl)phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(CO)cc1
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-18(20)21-17-13-11-16(15-19)12-14-17/h11-14,19H,2-10,15H2,1H3
InChIKeyPRHSSXCHTFXUAG-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.62
Rot. Bonds11

About [4-(hydroxymethyl)phenyl] undecanoate

[4-(hydroxymethyl)phenyl] undecanoate (PubChem CID 167515185) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl] undecanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl] undecanoate
PubChem CID167515185
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[4-(hydroxymethyl)phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(CO)cc1
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-18(20)21-17-13-11-16(15-19)12-14-17/h11-14,19H,2-10,15H2,1H3
InChIKeyPRHSSXCHTFXUAG-UHFFFAOYSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hexadecylphenyl) dodecanoate
CID 70230954
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl] undecanoate?
The IUPAC name of [4-(hydroxymethyl)phenyl] undecanoate (CID 167515185) is [4-(hydroxymethyl)phenyl] undecanoate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl] undecanoate?
The canonical SMILES for [4-(hydroxymethyl)phenyl] undecanoate is CCCCCCCCCCC(=O)Oc1ccc(CO)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl] undecanoate?
The InChIKey is PRHSSXCHTFXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-18(20)21-17-13-11-16(15-19)12-14-17/h11-14,19H,2-10,15H2,1H3.
What are the key properties of [4-(hydroxymethyl)phenyl] undecanoate?
[4-(hydroxymethyl)phenyl] undecanoate has a molecular weight of 292.42 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl] undecanoate is sourced from PubChem (CID 167515185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).