cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol

C40H56O3 — CID 157414153

IUPACcumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc(CO)cc1.CC(C)c1ccccc1.COCc1cccc(C(C)C)c1.COc1ccc(C(C)C)cc1
InChIInChI=1S/C11H16O.2C10H14O.C9H12/c1-9(2)11-6-4-5-10(7-11)8-12-3;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-6-4-3-5-7-9/h4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;3-8H,1-2H3
InChIKeyBOQIPXPNOFEGIN-UHFFFAOYSA-N
MW584.89 g/mol
LogP10.89
Rot. Bonds8

About cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol

cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol (PubChem CID 157414153) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Namecumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol
PubChem CID157414153
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Namecumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc(CO)cc1.CC(C)c1ccccc1.COCc1cccc(C(C)C)c1.COc1ccc(C(C)C)cc1
InChIInChI=1S/C11H16O.2C10H14O.C9H12/c1-9(2)11-6-4-5-10(7-11)8-12-3;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-6-4-3-5-7-9/h4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;3-8H,1-2H3
InChIKeyBOQIPXPNOFEGIN-UHFFFAOYSA-N
XLogP10.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methoxymethyl)-6-propan-2-ylnaphthalene
CID 142029465
1-(2-methoxyethyl)-4-[(3-propan-2-ylphenyl)methoxy]benzene
CID 168937708
(4-methoxyphenyl)methanol
CID 7738
1-(hydroperoxymethyl)-3-propan-2-ylbenzene
CID 86217956
cumene;ethane;1-ethyl-3-methoxybenzene
CID 171630693
1-(1-bromoethyl)-3-(methoxymethyl)benzene
CID 174626315
1-(1-methoxyethyl)-3-(methoxymethyl)benzene
CID 19879643
1-(methylperoxymethyl)-3-propan-2-ylbenzene
CID 21360564
1,3-bis(4-propan-2-ylphenyl)propan-1-ol;1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1,3-diphenylpropan-1-ol;1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1-phenyl-3-(4-propan-2-ylphenyl)propan-1-ol;3-phenyl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 158011051
1-[3-(methoxymethyl)phenyl]-2-methylbutan-1-ol
CID 79446126
1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene
CID 158244834
2-[3-(methoxymethyl)phenoxy]-1-(4-methoxyphenyl)ethanamine
CID 63986560

Frequently Asked Questions

What is the IUPAC name of cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol?
The IUPAC name of cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol (CID 157414153) is cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol?
The canonical SMILES for cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol is CC(C)c1ccc(CO)cc1.CC(C)c1ccccc1.COCc1cccc(C(C)C)c1.COc1ccc(C(C)C)cc1.
What is the InChIKey of cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol?
The InChIKey is BOQIPXPNOFEGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.2C10H14O.C9H12/c1-9(2)11-6-4-5-10(7-11)8-12-3;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-6-4-3-5-7-9/h4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;3-8H,1-2H3.
What are the key properties of cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol?
cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol has a molecular weight of 584.89 g/mol, XLogP of 10.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 157414153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).