ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol

C32H52O — CID 176704353

IUPACethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol
SMILESCC.CC(C)C1(C)CCc2ccc(O)cc21.CCc1ccccc1C(CC)(C(C)C)C(C)C
InChIInChI=1S/C17H28.C13H18O.C2H6/c1-7-15-11-9-10-12-16(15)17(8-2,13(3)4)14(5)6;1-9(2)13(3)7-6-10-4-5-11(14)8-12(10)13;1-2/h9-14H,7-8H2,1-6H3;4-5,8-9,14H,6-7H2,1-3H3;1-2H3
InChIKeyYHOXQIILLVHFQA-UHFFFAOYSA-N
MW452.77 g/mol
LogP9.49
Rot. Bonds6

About ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol

ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol (PubChem CID 176704353) has the molecular formula C32H52O and a molecular weight of 452.77 g/mol. Its IUPAC name is ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol.

Molecular Properties

Compound Nameethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol
PubChem CID176704353
Molecular FormulaC32H52O
Molecular Weight452.77 g/mol
Exact Mass452.40
IUPAC Nameethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol
SMILESCC.CC(C)C1(C)CCc2ccc(O)cc21.CCc1ccccc1C(CC)(C(C)C)C(C)C
InChIInChI=1S/C17H28.C13H18O.C2H6/c1-7-15-11-9-10-12-16(15)17(8-2,13(3)4)14(5)6;1-9(2)13(3)7-6-10-4-5-11(14)8-12(10)13;1-2/h9-14H,7-8H2,1-6H3;4-5,8-9,14H,6-7H2,1-3H3;1-2H3
InChIKeyYHOXQIILLVHFQA-UHFFFAOYSA-N
XLogP9.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methane;3-methyl-3-propan-2-yl-1,2-dihydroindene
CID 176568609
3,5-dimethyl-3-propan-2-yl-1,2-dihydroindene
CID 169145342
3-methyl-3-propan-2-yl-1,2-dihydroindene-5-carboxamide
CID 177033599
3-(aminomethyl)-3-methyl-1,2-dihydroinden-5-ol
CID 84717952
4-[2-(4-hydroxy-2-propan-2-ylphenyl)butan-2-yl]-3-propan-2-ylphenol
CID 139772711
(2'R,3R)-2'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-ol
CID 89082538
1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
2-(2-ethylphenyl)propan-2-ol
CID 11958936
N-[17-(cyclopropylmethyl)-4,10-dihydroxy-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 123925888
2-(7-hydroxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
CID 68638275
methanol;2'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-ol
CID 143977527
1-ethyl-2-(1-methylcyclopropyl)benzene
CID 159457971

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol?
The IUPAC name of ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol (CID 176704353) is ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol.
What is the SMILES notation for ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol?
The canonical SMILES for ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol is CC.CC(C)C1(C)CCc2ccc(O)cc21.CCc1ccccc1C(CC)(C(C)C)C(C)C.
What is the InChIKey of ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol?
The InChIKey is YHOXQIILLVHFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28.C13H18O.C2H6/c1-7-15-11-9-10-12-16(15)17(8-2,13(3)4)14(5)6;1-9(2)13(3)7-6-10-4-5-11(14)8-12(10)13;1-2/h9-14H,7-8H2,1-6H3;4-5,8-9,14H,6-7H2,1-3H3;1-2H3.
What are the key properties of ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol?
ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol has a molecular weight of 452.77 g/mol, XLogP of 9.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-(3-ethyl-2,4-dimethylpentan-3-yl)benzene;3-methyl-3-propan-2-yl-1,2-dihydroinden-5-ol is sourced from PubChem (CID 176704353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).