2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid

C21H27NO4 — CID 66753073

IUPAC2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
SMILESCC1(C=CCCCCCCC#N)CCc2cc(OCC(=O)O)ccc2O1
InChIInChI=1S/C21H27NO4/c1-21(12-7-5-3-2-4-6-8-14-22)13-11-17-15-18(25-16-20(23)24)9-10-19(17)26-21/h7,9-10,12,15H,2-6,8,11,13,16H2,1H3,(H,23,24)
InChIKeyPSYPQHHSMKXOBS-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.65
Rot. Bonds10

About 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid

2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid (PubChem CID 66753073) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
PubChem CID66753073
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
SMILESCC1(C=CCCCCCCC#N)CCc2cc(OCC(=O)O)ccc2O1
InChIInChI=1S/C21H27NO4/c1-21(12-7-5-3-2-4-6-8-14-22)13-11-17-15-18(25-16-20(23)24)9-10-19(17)26-21/h7,9-10,12,15H,2-6,8,11,13,16H2,1H3,(H,23,24)
InChIKeyPSYPQHHSMKXOBS-UHFFFAOYSA-N
XLogP4.65
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.65
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 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid (CID 66753073) is 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid is CC1(C=CCCCCCCC#N)CCc2cc(OCC(=O)O)ccc2O1.
What is the InChIKey of 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The InChIKey is PSYPQHHSMKXOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(12-7-5-3-2-4-6-8-14-22)13-11-17-15-18(25-16-20(23)24)9-10-19(17)26-21/h7,9-10,12,15H,2-6,8,11,13,16H2,1H3,(H,23,24).
What are the key properties of 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid has a molecular weight of 357.45 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 66753073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).