1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol

C16H25BrO — CID 114981334

IUPAC1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol
SMILESCCCCC(CC)CC(O)c1cccc(Br)c1C
InChIInChI=1S/C16H25BrO/c1-4-6-8-13(5-2)11-16(18)14-9-7-10-15(17)12(14)3/h7,9-10,13,16,18H,4-6,8,11H2,1-3H3
InChIKeyVTYSRLBOBSZPGX-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.40
Rot. Bonds7

About 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol

1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol (PubChem CID 114981334) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol
PubChem CID114981334
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol
SMILESCCCCC(CC)CC(O)c1cccc(Br)c1C
InChIInChI=1S/C16H25BrO/c1-4-6-8-13(5-2)11-16(18)14-9-7-10-15(17)12(14)3/h7,9-10,13,16,18H,4-6,8,11H2,1-3H3
InChIKeyVTYSRLBOBSZPGX-UHFFFAOYSA-N
XLogP5.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-1-(2-methylphenyl)heptan-1-ol
CID 63411121
1-(3-bromo-2-methylphenyl)-3-methylpentan-1-ol
CID 115789330
3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol
CID 114981298
1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
CID 115828367
[1-(2-bromophenyl)-3-ethylheptyl]hydrazine
CID 105208587
3-ethyl-1-quinoxalin-5-ylheptan-1-ol
CID 105080613
1-(3-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799431
3-bromo-N-(2-ethylhexyl)-2-methylaniline
CID 107633893
1-(3-bromofuran-2-yl)-3-ethylheptan-1-ol
CID 106886301
1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol
CID 114329962
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741
1-(3-bromo-2-methylphenyl)-2-propoxyethanol
CID 115818912

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol (CID 114981334) is 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol is CCCCC(CC)CC(O)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol?
The InChIKey is VTYSRLBOBSZPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-4-6-8-13(5-2)11-16(18)14-9-7-10-15(17)12(14)3/h7,9-10,13,16,18H,4-6,8,11H2,1-3H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol?
1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol has a molecular weight of 313.28 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol is sourced from PubChem (CID 114981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).