6-methylheptan-2-yl 2-oxochromene-4-carboxylate

C18H22O4 — CID 139372422

IUPAC6-methylheptan-2-yl 2-oxochromene-4-carboxylate
SMILESCC(C)CCCC(C)OC(=O)c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H22O4/c1-12(2)7-6-8-13(3)21-18(20)15-11-17(19)22-16-10-5-4-9-14(15)16/h4-5,9-13H,6-8H2,1-3H3
InChIKeyRIIMPQZADKUQJB-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.16
Rot. Bonds6

About 6-methylheptan-2-yl 2-oxochromene-4-carboxylate

6-methylheptan-2-yl 2-oxochromene-4-carboxylate (PubChem CID 139372422) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 6-methylheptan-2-yl 2-oxochromene-4-carboxylate.

Molecular Properties

Compound Name6-methylheptan-2-yl 2-oxochromene-4-carboxylate
PubChem CID139372422
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name6-methylheptan-2-yl 2-oxochromene-4-carboxylate
SMILESCC(C)CCCC(C)OC(=O)c1cc(=O)oc2ccccc12
InChIInChI=1S/C18H22O4/c1-12(2)7-6-8-13(3)21-18(20)15-11-17(19)22-16-10-5-4-9-14(15)16/h4-5,9-13H,6-8H2,1-3H3
InChIKeyRIIMPQZADKUQJB-UHFFFAOYSA-N
XLogP4.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-yl 2-oxochromene-4-carboxylate?
The IUPAC name of 6-methylheptan-2-yl 2-oxochromene-4-carboxylate (CID 139372422) is 6-methylheptan-2-yl 2-oxochromene-4-carboxylate.
What is the SMILES notation for 6-methylheptan-2-yl 2-oxochromene-4-carboxylate?
The canonical SMILES for 6-methylheptan-2-yl 2-oxochromene-4-carboxylate is CC(C)CCCC(C)OC(=O)c1cc(=O)oc2ccccc12.
What is the InChIKey of 6-methylheptan-2-yl 2-oxochromene-4-carboxylate?
The InChIKey is RIIMPQZADKUQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-12(2)7-6-8-13(3)21-18(20)15-11-17(19)22-16-10-5-4-9-14(15)16/h4-5,9-13H,6-8H2,1-3H3.
What are the key properties of 6-methylheptan-2-yl 2-oxochromene-4-carboxylate?
6-methylheptan-2-yl 2-oxochromene-4-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-yl 2-oxochromene-4-carboxylate is sourced from PubChem (CID 139372422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).