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

C21H30O4 — CID 66749957

IUPAC2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
SMILESCCCCCCCC=CC1(C)CCc2cc(OCC(=O)O)ccc2O1
InChIInChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-13-21(2)14-12-17-15-18(24-16-20(22)23)10-11-19(17)25-21/h9-11,13,15H,3-8,12,14,16H2,1-2H3,(H,22,23)
InChIKeyICNHRKBZMPPHNM-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.15
Rot. Bonds10

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

2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid (PubChem CID 66749957) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
PubChem CID66749957
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
SMILESCCCCCCCC=CC1(C)CCc2cc(OCC(=O)O)ccc2O1
InChIInChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-13-21(2)14-12-17-15-18(24-16-20(22)23)10-11-19(17)25-21/h9-11,13,15H,3-8,12,14,16H2,1-2H3,(H,22,23)
InChIKeyICNHRKBZMPPHNM-UHFFFAOYSA-N
XLogP5.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.15
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 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid?
The IUPAC name of 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid (CID 66749957) is 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid?
The canonical SMILES for 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid is CCCCCCCC=CC1(C)CCc2cc(OCC(=O)O)ccc2O1.
What is the InChIKey of 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid?
The InChIKey is ICNHRKBZMPPHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-13-21(2)14-12-17-15-18(24-16-20(22)23)10-11-19(17)25-21/h9-11,13,15H,3-8,12,14,16H2,1-2H3,(H,22,23).
What are the key properties of 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid?
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid has a molecular weight of 346.47 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid is sourced from PubChem (CID 66749957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).