(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate

C30H50O3 — CID 68852300

IUPAC(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CCCCCC)c(O)c1
InChIInChI=1S/C30H50O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(32)33-28-25-24-27(29(31)26-28)22-20-8-6-4-2/h13-14,24-26,31H,3-12,15-23H2,1-2H3/b14-13-
InChIKeyGEINVXJXPISLSC-YPKPFQOOSA-N
MW458.73 g/mol
LogP9.46
Rot. Bonds21

About (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate

(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate (PubChem CID 68852300) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
PubChem CID68852300
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CCCCCC)c(O)c1
InChIInChI=1S/C30H50O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(32)33-28-25-24-27(29(31)26-28)22-20-8-6-4-2/h13-14,24-26,31H,3-12,15-23H2,1-2H3/b14-13-
InChIKeyGEINVXJXPISLSC-YPKPFQOOSA-N
XLogP9.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 59.46
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butyl-3-hydroxyphenyl) propanoate
CID 175351679
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 135188325
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
(3,4-dimethylphenyl) octanoate
CID 91711444
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
CID 174507502
[4-(4-propylheptyl)phenyl] octadec-9-enoate
CID 169268668
4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate
CID 90808057
5-ethoxy-2-hexylphenol
CID 3021981

Frequently Asked Questions

What is the IUPAC name of (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate?
The IUPAC name of (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate (CID 68852300) is (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate?
The canonical SMILES for (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CCCCCC)c(O)c1.
What is the InChIKey of (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate?
The InChIKey is GEINVXJXPISLSC-YPKPFQOOSA-N. The full InChI is InChI=1S/C30H50O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(32)33-28-25-24-27(29(31)26-28)22-20-8-6-4-2/h13-14,24-26,31H,3-12,15-23H2,1-2H3/b14-13-.
What are the key properties of (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate?
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate has a molecular weight of 458.73 g/mol, XLogP of 9.46, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 68852300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).