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

C27H39NO4 — CID 59545058

IUPAC5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
SMILESCc1c(C)c2c(c(C)c1OCCCCC(=O)O)CCC(C)(/C=C/CCCCCCC#N)O2
InChIInChI=1S/C27H39NO4/c1-20-21(2)26-23(22(3)25(20)31-19-13-10-14-24(29)30)15-17-27(4,32-26)16-11-8-6-5-7-9-12-18-28/h11,16H,5-10,12-15,17,19H2,1-4H3,(H,29,30)/b16-11+
InChIKeyCVBUSYFTZFRFNC-LFIBNONCSA-N
MW441.61 g/mol
LogP6.75
Rot. Bonds13

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

5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid (PubChem CID 59545058) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
PubChem CID59545058
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
SMILESCc1c(C)c2c(c(C)c1OCCCCC(=O)O)CCC(C)(/C=C/CCCCCCC#N)O2
InChIInChI=1S/C27H39NO4/c1-20-21(2)26-23(22(3)25(20)31-19-13-10-14-24(29)30)15-17-27(4,32-26)16-11-8-6-5-7-9-12-18-28/h11,16H,5-10,12-15,17,19H2,1-4H3,(H,29,30)/b16-11+
InChIKeyCVBUSYFTZFRFNC-LFIBNONCSA-N
XLogP6.75
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 56.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The IUPAC name of 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid (CID 59545058) is 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid.
What is the SMILES notation for 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The canonical SMILES for 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid is Cc1c(C)c2c(c(C)c1OCCCCC(=O)O)CCC(C)(/C=C/CCCCCCC#N)O2.
What is the InChIKey of 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
The InChIKey is CVBUSYFTZFRFNC-LFIBNONCSA-N. The full InChI is InChI=1S/C27H39NO4/c1-20-21(2)26-23(22(3)25(20)31-19-13-10-14-24(29)30)15-17-27(4,32-26)16-11-8-6-5-7-9-12-18-28/h11,16H,5-10,12-15,17,19H2,1-4H3,(H,29,30)/b16-11+.
What are the key properties of 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid?
5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid has a molecular weight of 441.61 g/mol, XLogP of 6.75, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid is sourced from PubChem (CID 59545058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).