(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate

C24H38O4 — CID 70294873

IUPAC(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1c(O)cccc1O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)28-24-21(25)18-17-19-22(24)26/h9-10,17-19,25-26H,2-8,11-16,20H2,1H3/b10-9-
InChIKeyQUGOMYRHLNSAJH-KTKRTIGZSA-N
MW390.56 g/mol
LogP7.04
Rot. Bonds16

About (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate

(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate (PubChem CID 70294873) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
PubChem CID70294873
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1c(O)cccc1O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)28-24-21(25)18-17-19-22(24)26/h9-10,17-19,25-26H,2-8,11-16,20H2,1H3/b10-9-
InChIKeyQUGOMYRHLNSAJH-KTKRTIGZSA-N
XLogP7.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2,6-dihydroxyphenyl) butanoate
CID 91363565
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14747462
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate?
The IUPAC name of (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate (CID 70294873) is (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate?
The canonical SMILES for (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1c(O)cccc1O.
What is the InChIKey of (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate?
The InChIKey is QUGOMYRHLNSAJH-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)28-24-21(25)18-17-19-22(24)26/h9-10,17-19,25-26H,2-8,11-16,20H2,1H3/b10-9-.
What are the key properties of (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate?
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate has a molecular weight of 390.56 g/mol, XLogP of 7.04, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxyphenyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 70294873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).