[(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene

C66H81ClO2 — CID 160598358

IUPAC[(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene
SMILESCC/C=C/c1ccccc1.CCCOc1cccc(Cl)c1.CCc1ccc(C)cc1.CCc1ccc(OC)cc1.CCc1ccccc1.CCc1ccccc1C.Cc1ccc2c(C)cccc2c1
InChIInChI=1S/C12H12.C10H12.C9H11ClO.C9H12O.2C9H12.C8H10/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-2-3-7-10-8-5-4-6-9-10;1-2-6-11-9-5-3-4-8(10)7-9;1-3-8-4-6-9(10-2)7-5-8;1-3-9-6-4-8(2)5-7-9;1-3-9-7-5-4-6-8(9)2;1-2-8-6-4-3-5-7-8/h3-8H,1-2H3;3-9H,2H2,1H3;3-5,7H,2,6H2,1H3;4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;3-7H,2H2,1H3/b;7-3+;;;;;
InChIKeyRDYBXHVUBHTQIF-OSEYMXIMSA-N
MW941.82 g/mol
LogP19.32
Rot. Bonds10

About [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene

[(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene (PubChem CID 160598358) has the molecular formula C66H81ClO2 and a molecular weight of 941.82 g/mol. Its IUPAC name is [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene.

Molecular Properties

Compound Name[(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene
PubChem CID160598358
Molecular FormulaC66H81ClO2
Molecular Weight941.82 g/mol
Exact Mass940.59
IUPAC Name[(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene
SMILESCC/C=C/c1ccccc1.CCCOc1cccc(Cl)c1.CCc1ccc(C)cc1.CCc1ccc(OC)cc1.CCc1ccccc1.CCc1ccccc1C.Cc1ccc2c(C)cccc2c1
InChIInChI=1S/C12H12.C10H12.C9H11ClO.C9H12O.2C9H12.C8H10/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-2-3-7-10-8-5-4-6-9-10;1-2-6-11-9-5-3-4-8(10)7-9;1-3-8-4-6-9(10-2)7-5-8;1-3-9-6-4-8(2)5-7-9;1-3-9-7-5-4-6-8(9)2;1-2-8-6-4-3-5-7-8/h3-8H,1-2H3;3-9H,2H2,1H3;3-5,7H,2,6H2,1H3;4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;3-7H,2H2,1H3/b;7-3+;;;;;
InChIKeyRDYBXHVUBHTQIF-OSEYMXIMSA-N
XLogP19.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.82
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene with MolForge

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Related Compounds

1-chloro-4-[(2-methylphenoxy)methyl]benzene;1-ethyl-4-[(2-methylphenoxy)methyl]benzene;1-methoxy-4-[(2-methylphenoxy)methyl]benzene;1-methoxy-4-[(3-methylphenoxy)methyl]benzene;2-methoxy-4-methyl-1-phenylmethoxybenzene;1-methyl-2-[(4-methylphenyl)methoxy]benzene;tetrakis(1-methyl-2-phenylmethoxybenzene)
CID 162210724
anisole;ethane;ethylbenzene;toluene
CID 91215230
2,7-dimethylnaphthalene;ethylbenzene;tetrakis(2-methyl-7-(7-methylnaphthalen-2-yl)oxynaphthalene)
CID 159778845
ethylbenzene;2-methyl-7-(7-methylnaphthalen-2-yl)oxynaphthalene
CID 90756691
1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 60627875
1-chloro-3-[(Z)-3-(4-methylphenoxy)prop-1-enyl]benzene
CID 54606183
2,4-dimethyl-1-[(E)-2-phenylethenyl]benzene;1-ethyl-2-methylbenzene
CID 143322291
1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene
CID 158220963
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
4-(3-propoxyphenyl)but-3-enal
CID 170482159
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
1-ethyl-3-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]benzene;1-methoxy-4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]benzene;1-methyl-3-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]benzene;1-methyl-4-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]benzene;N-[2-[[3-(4-propan-2-ylphenoxy)phenoxy]methyl]phenyl]formamide
CID 160605680

Frequently Asked Questions

What is the IUPAC name of [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene?
The IUPAC name of [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene (CID 160598358) is [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene.
What is the SMILES notation for [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene?
The canonical SMILES for [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene is CC/C=C/c1ccccc1.CCCOc1cccc(Cl)c1.CCc1ccc(C)cc1.CCc1ccc(OC)cc1.CCc1ccccc1.CCc1ccccc1C.Cc1ccc2c(C)cccc2c1.
What is the InChIKey of [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene?
The InChIKey is RDYBXHVUBHTQIF-OSEYMXIMSA-N. The full InChI is InChI=1S/C12H12.C10H12.C9H11ClO.C9H12O.2C9H12.C8H10/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-2-3-7-10-8-5-4-6-9-10;1-2-6-11-9-5-3-4-8(10)7-9;1-3-8-4-6-9(10-2)7-5-8;1-3-9-6-4-8(2)5-7-9;1-3-9-7-5-4-6-8(9)2;1-2-8-6-4-3-5-7-8/h3-8H,1-2H3;3-9H,2H2,1H3;3-5,7H,2,6H2,1H3;4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;3-7H,2H2,1H3/b;7-3+;;;;;.
What are the key properties of [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene?
[(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene has a molecular weight of 941.82 g/mol, XLogP of 19.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-1-enyl]benzene;1-chloro-3-propoxybenzene;1,6-dimethylnaphthalene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-2-methylbenzene;1-ethyl-4-methylbenzene is sourced from PubChem (CID 160598358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).