4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid

C23H34O4 — CID 75274364

IUPAC4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid
SMILESCCCCCCCC=CC1(C)CCc2cc(OCCCC(=O)O)ccc2O1
InChIInChI=1S/C23H34O4/c1-3-4-5-6-7-8-9-15-23(2)16-14-19-18-20(12-13-21(19)27-23)26-17-10-11-22(24)25/h9,12-13,15,18H,3-8,10-11,14,16-17H2,1-2H3,(H,24,25)
InChIKeyUOQNGDFRVNDJTN-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.93
Rot. Bonds12

About 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid

4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid (PubChem CID 75274364) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid
PubChem CID75274364
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid
SMILESCCCCCCCC=CC1(C)CCc2cc(OCCCC(=O)O)ccc2O1
InChIInChI=1S/C23H34O4/c1-3-4-5-6-7-8-9-15-23(2)16-14-19-18-20(12-13-21(19)27-23)26-17-10-11-22(24)25/h9,12-13,15,18H,3-8,10-11,14,16-17H2,1-2H3,(H,24,25)
InChIKeyUOQNGDFRVNDJTN-UHFFFAOYSA-N
XLogP5.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.93
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-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
CID 66749957
8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
CID 66752714
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-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid
CID 66750244
7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid
CID 59545007
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid
CID 66750322
3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
CID 66750324
7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
CID 59545061
2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 70836812
[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid
CID 46946828
[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid
CID 46946827

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid?
The IUPAC name of 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid (CID 75274364) is 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid is CCCCCCCC=CC1(C)CCc2cc(OCCCC(=O)O)ccc2O1.
What is the InChIKey of 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid?
The InChIKey is UOQNGDFRVNDJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-3-4-5-6-7-8-9-15-23(2)16-14-19-18-20(12-13-21(19)27-23)26-17-10-11-22(24)25/h9,12-13,15,18H,3-8,10-11,14,16-17H2,1-2H3,(H,24,25).
What are the key properties of 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid?
4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid has a molecular weight of 374.52 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid is sourced from PubChem (CID 75274364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).