13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate

C27H40O5 — CID 171454429

IUPAC13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCCCCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C27H40O5/c1-3-22(2)27(29)31-20-16-12-10-8-6-4-5-7-9-11-15-19-30-25-21-26(28)32-24-18-14-13-17-23(24)25/h13-14,17-18,21-22H,3-12,15-16,19-20H2,1-2H3
InChIKeyCGXWQFBJPSZXNZ-UHFFFAOYSA-N
MW444.61 g/mol
LogP7.05
Rot. Bonds17

About 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate

13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate (PubChem CID 171454429) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate.

Molecular Properties

Compound Name13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
PubChem CID171454429
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCCCCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C27H40O5/c1-3-22(2)27(29)31-20-16-12-10-8-6-4-5-7-9-11-15-19-30-25-21-26(28)32-24-18-14-13-17-23(24)25/h13-14,17-18,21-22H,3-12,15-16,19-20H2,1-2H3
InChIKeyCGXWQFBJPSZXNZ-UHFFFAOYSA-N
XLogP7.05
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.05
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

3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate
CID 164525341
(2-oxochromen-4-yl)methyl 2-methylbutanoate
CID 170264587
N-hydroxy-6-(2-oxochromen-4-yl)oxyhexanamide
CID 169095175
4-ethoxychromen-2-one
CID 688703
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
8-[ethyl-(2-sulfanylidenechromen-4-yl)amino]octyl 2-methylbutanoate
CID 171454409
4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
CID 164525573

Frequently Asked Questions

What is the IUPAC name of 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate?
The IUPAC name of 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate (CID 171454429) is 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate.
What is the SMILES notation for 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate?
The canonical SMILES for 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCCCCCCOc1cc(=O)oc2ccccc12.
What is the InChIKey of 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate?
The InChIKey is CGXWQFBJPSZXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-3-22(2)27(29)31-20-16-12-10-8-6-4-5-7-9-11-15-19-30-25-21-26(28)32-24-18-14-13-17-23(24)25/h13-14,17-18,21-22H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate?
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate has a molecular weight of 444.61 g/mol, XLogP of 7.05, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate is sourced from PubChem (CID 171454429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).