2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid

C23H36O4 — CID 70013134

IUPAC2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid
SMILESCCCCCCCCCCC(CC)(Oc1ccc2c(c1)CCCO2)C(=O)O
InChIInChI=1S/C23H36O4/c1-3-5-6-7-8-9-10-11-16-23(4-2,22(24)25)27-20-14-15-21-19(18-20)13-12-17-26-21/h14-15,18H,3-13,16-17H2,1-2H3,(H,24,25)
InChIKeySZSZTHBTLDXUGG-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.15
Rot. Bonds13

About 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid

2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid (PubChem CID 70013134) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid
PubChem CID70013134
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid
SMILESCCCCCCCCCCC(CC)(Oc1ccc2c(c1)CCCO2)C(=O)O
InChIInChI=1S/C23H36O4/c1-3-5-6-7-8-9-10-11-16-23(4-2,22(24)25)27-20-14-15-21-19(18-20)13-12-17-26-21/h14-15,18H,3-13,16-17H2,1-2H3,(H,24,25)
InChIKeySZSZTHBTLDXUGG-UHFFFAOYSA-N
XLogP6.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
CID 130250466
(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
CID 67329691
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
N-butyl-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693378
1-(3,4-dihydro-2H-chromen-6-yl)octan-1-ol
CID 55199817
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080
3-(3,4-dihydro-2H-chromen-6-yloxy)-N,N-dimethylpropanamide
CID 141195389
6-[5-(3-ethoxypropoxy)pentoxy]-3,4-dihydro-2H-chromene
CID 170004659
S-(3,4-dihydro-2H-chromen-6-yl) butanethioate
CID 57143611
3,4-dihydro-2H-chromen-6-yl dihydrogen phosphate
CID 54141331
3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918114
CID 152806289
CID 152806289

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid (CID 70013134) is 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid is CCCCCCCCCCC(CC)(Oc1ccc2c(c1)CCCO2)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid?
The InChIKey is SZSZTHBTLDXUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-5-6-7-8-9-10-11-16-23(4-2,22(24)25)27-20-14-15-21-19(18-20)13-12-17-26-21/h14-15,18H,3-13,16-17H2,1-2H3,(H,24,25).
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid?
2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid has a molecular weight of 376.54 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid is sourced from PubChem (CID 70013134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).