7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid

Name: 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₂₀O₃ — CID 171407881

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid

SMILESCC1(C(=O)O)COc2cc(C(C)(C)C)ccc2C1

InChIInChI=1S/C15H20O3/c1-14(2,3)11-6-5-10-8-15(4,13(16)17)9-18-12(10)7-11/h5-7H,8-9H2,1-4H3,(H,16,17)

InChIKeyQSCMKLVJYLBKSN-UHFFFAOYSA-N

MW248.32 g/mol

LogP3.01

Rot. Bonds1

About 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid

7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 171407881) has the molecular formula C₁₅H₂₀O₃ and a molecular weight of 248.32 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name	7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid
PubChem CID	171407881
Molecular Formula	C₁₅H₂₀O₃
Molecular Weight	248.32 g/mol
Exact Mass	248.14
IUPAC Name	7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid
SMILES	CC1(C(=O)O)COc2cc(C(C)(C)C)ccc2C1
InChI	InChI=1S/C15H20O3/c1-14(2,3)11-6-5-10-8-15(4,13(16)17)9-18-12(10)7-11/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKey	QSCMKLVJYLBKSN-UHFFFAOYSA-N
XLogP	3.01
TPSA	46.53 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.32
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid?

The IUPAC name of 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid (CID 171407881) is 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid.

What is the SMILES notation for 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid?

The canonical SMILES for 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid is CC1(C(=O)O)COc2cc(C(C)(C)C)ccc2C1.

What is the InChIKey of 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid?

The InChIKey is QSCMKLVJYLBKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2,3)11-6-5-10-8-15(4,13(16)17)9-18-12(10)7-11/h5-7H,8-9H2,1-4H3,(H,16,17).

What are the key properties of 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid?

7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-3-methyl-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 171407881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 171407881 — identifiers, structure, computed properties (public domain)

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