[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate

C24H36O4 — CID 156751543

IUPAC[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(OCOC(C)=O)c1
InChIInChI=1S/C24H36O4/c1-6-7-8-12-21-15-23(26)22(24(16-21)28-17-27-20(5)25)14-13-19(4)11-9-10-18(2)3/h10,13,15-16,26H,6-9,11-12,14,17H2,1-5H3
InChIKeyRNHYVSKRTWUUOC-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.26
Rot. Bonds12

About [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate

[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate (PubChem CID 156751543) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate.

Molecular Properties

Compound Name[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
PubChem CID156751543
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(OCOC(C)=O)c1
InChIInChI=1S/C24H36O4/c1-6-7-8-12-21-15-23(26)22(24(16-21)28-17-27-20(5)25)14-13-19(4)11-9-10-18(2)3/h10,13,15-16,26H,6-9,11-12,14,17H2,1-5H3
InChIKeyRNHYVSKRTWUUOC-UHFFFAOYSA-N
XLogP6.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
CID 167459407
methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 156751514
ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate
CID 170609109
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
CID 158229951
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol
CID 172870007
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
CID 146436192
3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate
CID 175791997
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol
CID 172914327
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899

Frequently Asked Questions

What is the IUPAC name of [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate?
The IUPAC name of [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate (CID 156751543) is [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate.
What is the SMILES notation for [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate?
The canonical SMILES for [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(OCOC(C)=O)c1.
What is the InChIKey of [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate?
The InChIKey is RNHYVSKRTWUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-6-7-8-12-21-15-23(26)22(24(16-21)28-17-27-20(5)25)14-13-19(4)11-9-10-18(2)3/h10,13,15-16,26H,6-9,11-12,14,17H2,1-5H3.
What are the key properties of [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate?
[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate has a molecular weight of 388.55 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate is sourced from PubChem (CID 156751543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).