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

C15H18O3 — CID 79429352

IUPAC3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESC=C(CC)CC1(C(=O)O)COc2ccccc2C1
InChIInChI=1S/C15H18O3/c1-3-11(2)8-15(14(16)17)9-12-6-4-5-7-13(12)18-10-15/h4-7H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyCZXVMVSUTVURDH-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.05
Rot. Bonds4

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

3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 79429352) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID79429352
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESC=C(CC)CC1(C(=O)O)COc2ccccc2C1
InChIInChI=1S/C15H18O3/c1-3-11(2)8-15(14(16)17)9-12-6-4-5-7-13(12)18-10-15/h4-7H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyCZXVMVSUTVURDH-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid (CID 79429352) is 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid is C=C(CC)CC1(C(=O)O)COc2ccccc2C1.
What is the InChIKey of 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is CZXVMVSUTVURDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-11(2)8-15(14(16)17)9-12-6-4-5-7-13(12)18-10-15/h4-7H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid?
3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 79429352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).