3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene

C52H96O — CID 157054374

IUPAC3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCO2
InChIInChI=1S/C9H10O.C9H10.2C7H8.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-7-5-3-2-4-6-7;10*1-2/h1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;2*2-6H,1H3;10*1-2H3
InChIKeyAAOROMYOTJTIBH-UHFFFAOYSA-N
MW737.34 g/mol
LogP18.44
Rot. Bonds

About 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene

3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene (PubChem CID 157054374) has the molecular formula C52H96O and a molecular weight of 737.34 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene
PubChem CID157054374
Molecular FormulaC52H96O
Molecular Weight737.34 g/mol
Exact Mass736.75
IUPAC Name3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCO2
InChIInChI=1S/C9H10O.C9H10.2C7H8.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-7-5-3-2-4-6-7;10*1-2/h1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;2*2-6H,1H3;10*1-2H3
InChIKeyAAOROMYOTJTIBH-UHFFFAOYSA-N
XLogP18.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.34
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene?
The IUPAC name of 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene (CID 157054374) is 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene.
What is the SMILES notation for 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene?
The canonical SMILES for 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCO2.
What is the InChIKey of 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene?
The InChIKey is AAOROMYOTJTIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H10.2C7H8.10C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-7-5-3-2-4-6-7;10*1-2/h1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;2*2-6H,1H3;10*1-2H3.
What are the key properties of 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene?
3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene has a molecular weight of 737.34 g/mol, XLogP of 18.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;ethane;toluene is sourced from PubChem (CID 157054374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).