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

C27H39NO4 — CID 66752714

IUPAC8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
SMILESCC1(C=CCCCCCCC#N)CCc2cc(OCCCCCCCC(=O)O)ccc2O1
InChIInChI=1S/C27H39NO4/c1-27(18-11-7-3-2-4-8-12-20-28)19-17-23-22-24(15-16-25(23)32-27)31-21-13-9-5-6-10-14-26(29)30/h11,15-16,18,22H,2-10,12-14,17,19,21H2,1H3,(H,29,30)
InChIKeyUPWOJKMLFXDIIC-UHFFFAOYSA-N
MW441.61 g/mol
LogP6.99
Rot. Bonds16

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

8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid (PubChem CID 66752714) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid.

Molecular Properties

Compound Name8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
PubChem CID66752714
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
SMILESCC1(C=CCCCCCCC#N)CCc2cc(OCCCCCCCC(=O)O)ccc2O1
InChIInChI=1S/C27H39NO4/c1-27(18-11-7-3-2-4-8-12-20-28)19-17-23-22-24(15-16-25(23)32-27)31-21-13-9-5-6-10-14-26(29)30/h11,15-16,18,22H,2-10,12-14,17,19,21H2,1H3,(H,29,30)
InChIKeyUPWOJKMLFXDIIC-UHFFFAOYSA-N
XLogP6.99
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 56.99
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'}

Analyze 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid with MolForge

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Related Compounds

5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 66752084
2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 66753073
4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid
CID 75274364
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
CID 66749957
4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid
CID 66750244
5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 59545058
7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid
CID 59545007
7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
CID 59545061
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid
CID 66750322
4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butane-1-sulfonic acid
CID 91491087
[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid
CID 46946827
3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
CID 66750324

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid?
The IUPAC name of 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid (CID 66752714) is 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid.
What is the SMILES notation for 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid?
The canonical SMILES for 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid is CC1(C=CCCCCCCC#N)CCc2cc(OCCCCCCCC(=O)O)ccc2O1.
What is the InChIKey of 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid?
The InChIKey is UPWOJKMLFXDIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-27(18-11-7-3-2-4-8-12-20-28)19-17-23-22-24(15-16-25(23)32-27)31-21-13-9-5-6-10-14-26(29)30/h11,15-16,18,22H,2-10,12-14,17,19,21H2,1H3,(H,29,30).
What are the key properties of 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid?
8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid has a molecular weight of 441.61 g/mol, XLogP of 6.99, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid is sourced from PubChem (CID 66752714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).