(5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene

C17H26O — CID 57080675

IUPAC(5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene
SMILESCC1=CC(C)(C)OC2=C1[C@H](CCC(C)C)CC=C2
InChIInChI=1S/C17H26O/c1-12(2)9-10-14-7-6-8-15-16(14)13(3)11-17(4,5)18-15/h6,8,11-12,14H,7,9-10H2,1-5H3/t14-/m0/s1
InChIKeySPTUWVQCOMAMTK-AWEZNQCLSA-N
MW246.39 g/mol
LogP5.01
Rot. Bonds3

About (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene

(5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene (PubChem CID 57080675) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene.

Molecular Properties

Compound Name(5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene
PubChem CID57080675
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene
SMILESCC1=CC(C)(C)OC2=C1[C@H](CCC(C)C)CC=C2
InChIInChI=1S/C17H26O/c1-12(2)9-10-14-7-6-8-15-16(14)13(3)11-17(4,5)18-15/h6,8,11-12,14H,7,9-10H2,1-5H3/t14-/m0/s1
InChIKeySPTUWVQCOMAMTK-AWEZNQCLSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene?
The IUPAC name of (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene (CID 57080675) is (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene.
What is the SMILES notation for (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene?
The canonical SMILES for (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene is CC1=CC(C)(C)OC2=C1[C@H](CCC(C)C)CC=C2.
What is the InChIKey of (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene?
The InChIKey is SPTUWVQCOMAMTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O/c1-12(2)9-10-14-7-6-8-15-16(14)13(3)11-17(4,5)18-15/h6,8,11-12,14H,7,9-10H2,1-5H3/t14-/m0/s1.
What are the key properties of (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene?
(5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene has a molecular weight of 246.39 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2,4-trimethyl-5-(3-methylbutyl)-5,6-dihydrochromene is sourced from PubChem (CID 57080675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).