12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate

C26H38O5 — CID 164597251

IUPAC12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
SMILESCCC(=O)OCCCCCCCCCCCCOc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C26H38O5/c1-4-25(27)30-18-14-12-10-8-6-5-7-9-11-13-17-29-22-15-16-23-20(2)21(3)26(28)31-24(23)19-22/h15-16,19H,4-14,17-18H2,1-3H3
InChIKeyWYEYTRGNTPNXMX-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.64
Rot. Bonds15

About 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate

12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate (PubChem CID 164597251) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate.

Molecular Properties

Compound Name12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
PubChem CID164597251
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
SMILESCCC(=O)OCCCCCCCCCCCCOc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C26H38O5/c1-4-25(27)30-18-14-12-10-8-6-5-7-9-11-13-17-29-22-15-16-23-20(2)21(3)26(28)31-24(23)19-22/h15-16,19H,4-14,17-18H2,1-3H3
InChIKeyWYEYTRGNTPNXMX-UHFFFAOYSA-N
XLogP6.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
CID 164597371
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate
CID 164597473
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate
CID 164597508
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate?
The IUPAC name of 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate (CID 164597251) is 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate.
What is the SMILES notation for 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate?
The canonical SMILES for 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate is CCC(=O)OCCCCCCCCCCCCOc1ccc2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate?
The InChIKey is WYEYTRGNTPNXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-4-25(27)30-18-14-12-10-8-6-5-7-9-11-13-17-29-22-15-16-23-20(2)21(3)26(28)31-24(23)19-22/h15-16,19H,4-14,17-18H2,1-3H3.
What are the key properties of 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate?
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate has a molecular weight of 430.59 g/mol, XLogP of 6.64, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate is sourced from PubChem (CID 164597251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).