4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid

C15H20O3 — CID 65408891

IUPAC4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESCC(C)CCC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C15H20O3/c1-11(2)7-8-15(14(16)17)9-10-18-13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,17)
InChIKeyQCDJNAKYURALAK-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.23
Rot. Bonds4

About 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid

4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 65408891) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid
PubChem CID65408891
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESCC(C)CCC1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C15H20O3/c1-11(2)7-8-15(14(16)17)9-10-18-13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,17)
InChIKeyQCDJNAKYURALAK-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79429529
4-(2-morpholin-4-ylethyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79423243
4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid
CID 107010601
4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79428487
4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
CID 79428676
4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65491381
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65406590
4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65408707
4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65409083
(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid
CID 51887898
2-[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]acetic acid
CID 94425211
1-[4-(aminomethyl)-2,3-dihydrochromen-4-yl]-3-methylbutan-1-ol
CID 79137627

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid (CID 65408891) is 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid is CC(C)CCC1(C(=O)O)CCOc2ccccc21.
What is the InChIKey of 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is QCDJNAKYURALAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(2)7-8-15(14(16)17)9-10-18-13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid?
4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 65408891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).