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

C32H52O4 — CID 59545032

IUPAC8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
SMILESCc1c(C)c2c(c(C)c1OCCCCCCCC(=O)O)CCC(C)(/C=C/CC(C)CCCC(C)C)O2
InChIInChI=1S/C32H52O4/c1-23(2)15-13-16-24(3)17-14-20-32(7)21-19-28-27(6)30(25(4)26(5)31(28)36-32)35-22-12-10-8-9-11-18-29(33)34/h14,20,23-24H,8-13,15-19,21-22H2,1-7H3,(H,33,34)/b20-14+
InChIKeyQXCYWAAKXYNOFY-XSFVSMFZSA-N
MW500.76 g/mol
LogP8.91
Rot. Bonds16

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

8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid (PubChem CID 59545032) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid.

Molecular Properties

Compound Name8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
PubChem CID59545032
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
SMILESCc1c(C)c2c(c(C)c1OCCCCCCCC(=O)O)CCC(C)(/C=C/CC(C)CCCC(C)C)O2
InChIInChI=1S/C32H52O4/c1-23(2)15-13-16-24(3)17-14-20-32(7)21-19-28-27(6)30(25(4)26(5)31(28)36-32)35-22-12-10-8-9-11-18-29(33)34/h14,20,23-24H,8-13,15-19,21-22H2,1-7H3,(H,33,34)/b20-14+
InChIKeyQXCYWAAKXYNOFY-XSFVSMFZSA-N
XLogP8.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 58.91
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'}

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Related Compounds

[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol
CID 59545021
5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 59545058
2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene
CID 59541483
4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid
CID 66750244
2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 70836812
2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid
CID 140718102
decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 66664845
dodecanedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175067770
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid
CID 169175624
methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate
CID 54165913
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid
CID 54102460

Frequently Asked Questions

What is the IUPAC name of 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid?
The IUPAC name of 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid (CID 59545032) is 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid.
What is the SMILES notation for 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid?
The canonical SMILES for 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid is Cc1c(C)c2c(c(C)c1OCCCCCCCC(=O)O)CCC(C)(/C=C/CC(C)CCCC(C)C)O2.
What is the InChIKey of 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid?
The InChIKey is QXCYWAAKXYNOFY-XSFVSMFZSA-N. The full InChI is InChI=1S/C32H52O4/c1-23(2)15-13-16-24(3)17-14-20-32(7)21-19-28-27(6)30(25(4)26(5)31(28)36-32)35-22-12-10-8-9-11-18-29(33)34/h14,20,23-24H,8-13,15-19,21-22H2,1-7H3,(H,33,34)/b20-14+.
What are the key properties of 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid?
8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid has a molecular weight of 500.76 g/mol, XLogP of 8.91, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid is sourced from PubChem (CID 59545032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).