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

C25H38O4 — CID 66750244

IUPAC4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid
SMILESCC(C)CCCC(C)CC=CC1(C)CCc2cc(OCCCC(=O)O)ccc2O1
InChIInChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-15-25(4)16-14-21-18-22(12-13-23(21)29-25)28-17-7-11-24(26)27/h6,12-13,15,18-20H,5,7-11,14,16-17H2,1-4H3,(H,26,27)
InChIKeyIFSHQJYCJIRVAK-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.42
Rot. Bonds12

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

4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid (PubChem CID 66750244) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid
PubChem CID66750244
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid
SMILESCC(C)CCCC(C)CC=CC1(C)CCc2cc(OCCCC(=O)O)ccc2O1
InChIInChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-15-25(4)16-14-21-18-22(12-13-23(21)29-25)28-17-7-11-24(26)27/h6,12-13,15,18-20H,5,7-11,14,16-17H2,1-4H3,(H,26,27)
InChIKeyIFSHQJYCJIRVAK-UHFFFAOYSA-N
XLogP6.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid?
The IUPAC name of 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid (CID 66750244) is 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid is CC(C)CCCC(C)CC=CC1(C)CCc2cc(OCCCC(=O)O)ccc2O1.
What is the InChIKey of 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid?
The InChIKey is IFSHQJYCJIRVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-15-25(4)16-14-21-18-22(12-13-23(21)29-25)28-17-7-11-24(26)27/h6,12-13,15,18-20H,5,7-11,14,16-17H2,1-4H3,(H,26,27).
What are the key properties of 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid?
4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid has a molecular weight of 402.58 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid is sourced from PubChem (CID 66750244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).