[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol

C26H42O4 — CID 59545021

IUPAC[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol
SMILESCc1c(C)c2c(c(C)c1OCOCO)CCC(C)(/C=C/CC(C)CCCC(C)C)O2
InChIInChI=1S/C26H42O4/c1-18(2)10-8-11-19(3)12-9-14-26(7)15-13-23-22(6)24(29-17-28-16-27)20(4)21(5)25(23)30-26/h9,14,18-19,27H,8,10-13,15-17H2,1-7H3/b14-9+
InChIKeyAFQUDBVGAQWRRZ-NTEUORMPSA-N
MW418.62 g/mol
LogP6.41
Rot. Bonds11

About [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol

[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol (PubChem CID 59545021) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol.

Molecular Properties

Compound Name[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol
PubChem CID59545021
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol
SMILESCc1c(C)c2c(c(C)c1OCOCO)CCC(C)(/C=C/CC(C)CCCC(C)C)O2
InChIInChI=1S/C26H42O4/c1-18(2)10-8-11-19(3)12-9-14-26(7)15-13-23-22(6)24(29-17-28-16-27)20(4)21(5)25(23)30-26/h9,14,18-19,27H,8,10-13,15-17H2,1-7H3/b14-9+
InChIKeyAFQUDBVGAQWRRZ-NTEUORMPSA-N
XLogP6.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.41
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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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol?
The IUPAC name of [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol (CID 59545021) is [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol.
What is the SMILES notation for [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol?
The canonical SMILES for [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol is Cc1c(C)c2c(c(C)c1OCOCO)CCC(C)(/C=C/CC(C)CCCC(C)C)O2.
What is the InChIKey of [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol?
The InChIKey is AFQUDBVGAQWRRZ-NTEUORMPSA-N. The full InChI is InChI=1S/C26H42O4/c1-18(2)10-8-11-19(3)12-9-14-26(7)15-13-23-22(6)24(29-17-28-16-27)20(4)21(5)25(23)30-26/h9,14,18-19,27H,8,10-13,15-17H2,1-7H3/b14-9+.
What are the key properties of [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol?
[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol has a molecular weight of 418.62 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol is sourced from PubChem (CID 59545021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).