(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate

C24H38O4 — CID 72681631

IUPAC(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate
SMILESCCCCC=CCCCCCCCCCc1cc(O)cc(OC)c1OC(C)=O
InChIInChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h7-8,18-19,26H,4-6,9-17H2,1-3H3
InChIKeySEHINANGVRSSGQ-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.74
Rot. Bonds15

About (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate

(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate (PubChem CID 72681631) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate.

Molecular Properties

Compound Name(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate
PubChem CID72681631
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate
SMILESCCCCC=CCCCCCCCCCc1cc(O)cc(OC)c1OC(C)=O
InChIInChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h7-8,18-19,26H,4-6,9-17H2,1-3H3
InChIKeySEHINANGVRSSGQ-UHFFFAOYSA-N
XLogP6.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.74
H-Bond Donors ≤ 51
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

4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate
CID 90808057
4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol
CID 10093030
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
3-(2-aminoethyl)-4,5-dimethoxyphenol
CID 117287027

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate?
The IUPAC name of (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate (CID 72681631) is (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate.
What is the SMILES notation for (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate?
The canonical SMILES for (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate is CCCCC=CCCCCCCCCCc1cc(O)cc(OC)c1OC(C)=O.
What is the InChIKey of (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate?
The InChIKey is SEHINANGVRSSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h7-8,18-19,26H,4-6,9-17H2,1-3H3.
What are the key properties of (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate?
(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate has a molecular weight of 390.56 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate is sourced from PubChem (CID 72681631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).