1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)

C35H46O4 — CID 91213625

IUPAC1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)
SMILESC.CC(O)COc1ccccc1.CC(O)COc1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1
InChIInChI=1S/C16H18.2C9H12O2.CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*1-8(10)7-11-9-5-3-2-4-6-9;/h5-12H,3-4H2,1-2H3;2*2-6,8,10H,7H2,1H3;1H4
InChIKeyWZBGSQUDFUSLDF-UHFFFAOYSA-N
MW530.75 g/mol
LogP8.01
Rot. Bonds9

About 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)

1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol) (PubChem CID 91213625) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol).

Molecular Properties

Compound Name1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)
PubChem CID91213625
Molecular FormulaC35H46O4
Molecular Weight530.75 g/mol
Exact Mass530.34
IUPAC Name1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)
SMILESC.CC(O)COc1ccccc1.CC(O)COc1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1
InChIInChI=1S/C16H18.2C9H12O2.CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*1-8(10)7-11-9-5-3-2-4-6-9;/h5-12H,3-4H2,1-2H3;2*2-6,8,10H,7H2,1H3;1H4
InChIKeyWZBGSQUDFUSLDF-UHFFFAOYSA-N
XLogP8.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)?
The IUPAC name of 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol) (CID 91213625) is 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol).
What is the SMILES notation for 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)?
The canonical SMILES for 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol) is C.CC(O)COc1ccccc1.CC(O)COc1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1.
What is the InChIKey of 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)?
The InChIKey is WZBGSQUDFUSLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.2C9H12O2.CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*1-8(10)7-11-9-5-3-2-4-6-9;/h5-12H,3-4H2,1-2H3;2*2-6,8,10H,7H2,1H3;1H4.
What are the key properties of 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)?
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol) has a molecular weight of 530.75 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol) is sourced from PubChem (CID 91213625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).