3-tert-butyl-3,4-dihydro-1H-isochromene

C13H18O — CID 10910338

IUPAC3-tert-butyl-3,4-dihydro-1H-isochromene
SMILESCC(C)(C)C1Cc2ccccc2CO1
InChIInChI=1S/C13H18O/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h4-7,12H,8-9H2,1-3H3
InChIKeyRDICDAPLBOHZAD-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.17
Rot. Bonds

About 3-tert-butyl-3,4-dihydro-1H-isochromene

3-tert-butyl-3,4-dihydro-1H-isochromene (PubChem CID 10910338) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-tert-butyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name3-tert-butyl-3,4-dihydro-1H-isochromene
PubChem CID10910338
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-tert-butyl-3,4-dihydro-1H-isochromene
SMILESCC(C)(C)C1Cc2ccccc2CO1
InChIInChI=1S/C13H18O/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h4-7,12H,8-9H2,1-3H3
InChIKeyRDICDAPLBOHZAD-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzyl butyl ether
CID 61134
Benzyl octyl ether
CID 347508
Bis(1-phenylethyl) ether
CID 62342
Benzene, (1-ethoxyethyl)-
CID 18693
Isochromane
CID 96266
2H-Pyran, 3,6-dihydro-4-methyl-2-phenyl-
CID 108443
2H-Pyran, tetrahydro-4-methylene-2-phenyl-
CID 108444
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4S)-rel-
CID 15640305
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4R)-rel-
CID 15640306
tetrahydro-4-methyl-2-phenyl-2H-pyran
CID 3024003
3,6-Dihydro-4,6-dimethyl-2-(1-phenylethyl)-2H-pyran
CID 122420336
Benzene, 1,1'-(methoxymethylene)bis-
CID 219159

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 3-tert-butyl-3,4-dihydro-1H-isochromene (CID 10910338) is 3-tert-butyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 3-tert-butyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 3-tert-butyl-3,4-dihydro-1H-isochromene is CC(C)(C)C1Cc2ccccc2CO1.
What is the InChIKey of 3-tert-butyl-3,4-dihydro-1H-isochromene?
The InChIKey is RDICDAPLBOHZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 3-tert-butyl-3,4-dihydro-1H-isochromene?
3-tert-butyl-3,4-dihydro-1H-isochromene has a molecular weight of 190.29 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 10910338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).