1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol

C17H27BrO — CID 114329962

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol
SMILESCCCCC(CC)CC(O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H27BrO/c1-5-7-8-14(6-2)11-16(19)15-9-12(3)17(18)13(4)10-15/h9-10,14,16,19H,5-8,11H2,1-4H3
InChIKeyRLQKSQBSUMAUHT-UHFFFAOYSA-N
MW327.31 g/mol
LogP5.71
Rot. Bonds7

About 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol

1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol (PubChem CID 114329962) has the molecular formula C17H27BrO and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol
PubChem CID114329962
Molecular FormulaC17H27BrO
Molecular Weight327.31 g/mol
Exact Mass326.12
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol
SMILESCCCCC(CC)CC(O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H27BrO/c1-5-7-8-14(6-2)11-16(19)15-9-12(3)17(18)13(4)10-15/h9-10,14,16,19H,5-8,11H2,1-4H3
InChIKeyRLQKSQBSUMAUHT-UHFFFAOYSA-N
XLogP5.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-5-methylthiophen-2-yl)-3-ethylheptan-1-ol
CID 102829735
3-ethyl-1-(2-methylphenyl)heptan-1-ol
CID 63411121
1-(3-bromofuran-2-yl)-3-ethylheptan-1-ol
CID 106886301
1-(3-bromo-2-methylphenyl)-3-ethylheptan-1-ol
CID 114981334
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol
CID 63895013
3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
CID 63894731
1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine
CID 114330157
1-(4-bromo-3,5-dimethylphenyl)-2-methylpentan-1-ol
CID 107893070
3-ethyl-1-(4-methyl-1,3-thiazol-2-yl)heptan-1-ol
CID 104769579
(2R,4S)-4-ethyloctan-2-ol
CID 7015159
1-(2,5-dimethylphenyl)-4-ethyloctan-2-ol
CID 114981430
1-(5-bromo-2-methylphenyl)-3-ethylpentan-1-ol
CID 115829693

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol (CID 114329962) is 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol is CCCCC(CC)CC(O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol?
The InChIKey is RLQKSQBSUMAUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO/c1-5-7-8-14(6-2)11-16(19)15-9-12(3)17(18)13(4)10-15/h9-10,14,16,19H,5-8,11H2,1-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol?
1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol has a molecular weight of 327.31 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-ethylheptan-1-ol is sourced from PubChem (CID 114329962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).