benzyl 8-bromooctanoate;phenylmethanol

C22H29BrO3 — CID 160534596

IUPACbenzyl 8-bromooctanoate;phenylmethanol
SMILESO=C(CCCCCCCBr)OCc1ccccc1.OCc1ccccc1
InChIInChI=1S/C15H21BrO2.C7H8O/c16-12-8-3-1-2-7-11-15(17)18-13-14-9-5-4-6-10-14;8-6-7-4-2-1-3-5-7/h4-6,9-10H,1-3,7-8,11-13H2;1-5,8H,6H2
InChIKeyQVZHNZDPRLSNKJ-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.64
Rot. Bonds10

About benzyl 8-bromooctanoate;phenylmethanol

benzyl 8-bromooctanoate;phenylmethanol (PubChem CID 160534596) has the molecular formula C22H29BrO3 and a molecular weight of 421.38 g/mol. Its IUPAC name is benzyl 8-bromooctanoate;phenylmethanol.

Molecular Properties

Compound Namebenzyl 8-bromooctanoate;phenylmethanol
PubChem CID160534596
Molecular FormulaC22H29BrO3
Molecular Weight421.38 g/mol
Exact Mass420.13
IUPAC Namebenzyl 8-bromooctanoate;phenylmethanol
SMILESO=C(CCCCCCCBr)OCc1ccccc1.OCc1ccccc1
InChIInChI=1S/C15H21BrO2.C7H8O/c16-12-8-3-1-2-7-11-15(17)18-13-14-9-5-4-6-10-14;8-6-7-4-2-1-3-5-7/h4-6,9-10H,1-3,7-8,11-13H2;1-5,8H,6H2
InChIKeyQVZHNZDPRLSNKJ-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl 6-aminohexanoate;hydrochloride
CID 67401791
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
benzyl 4-phenylbutanoate
CID 11961623
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 5-aminooxypentanoate
CID 71521535
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199

Frequently Asked Questions

What is the IUPAC name of benzyl 8-bromooctanoate;phenylmethanol?
The IUPAC name of benzyl 8-bromooctanoate;phenylmethanol (CID 160534596) is benzyl 8-bromooctanoate;phenylmethanol.
What is the SMILES notation for benzyl 8-bromooctanoate;phenylmethanol?
The canonical SMILES for benzyl 8-bromooctanoate;phenylmethanol is O=C(CCCCCCCBr)OCc1ccccc1.OCc1ccccc1.
What is the InChIKey of benzyl 8-bromooctanoate;phenylmethanol?
The InChIKey is QVZHNZDPRLSNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2.C7H8O/c16-12-8-3-1-2-7-11-15(17)18-13-14-9-5-4-6-10-14;8-6-7-4-2-1-3-5-7/h4-6,9-10H,1-3,7-8,11-13H2;1-5,8H,6H2.
What are the key properties of benzyl 8-bromooctanoate;phenylmethanol?
benzyl 8-bromooctanoate;phenylmethanol has a molecular weight of 421.38 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-bromooctanoate;phenylmethanol is sourced from PubChem (CID 160534596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).