17-bromoheptadec-5-enyl 2,2-dimethylpropanoate

C22H41BrO2 — CID 71425988

IUPAC17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCC=CCCCCCCCCCCCBr
InChIInChI=1S/C22H41BrO2/c1-22(2,3)21(24)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23/h10,12H,4-9,11,13-20H2,1-3H3
InChIKeyUERLTYLKDPHTMT-UHFFFAOYSA-N
MW417.47 g/mol
LogP7.60
Rot. Bonds16

About 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate

17-bromoheptadec-5-enyl 2,2-dimethylpropanoate (PubChem CID 71425988) has the molecular formula C22H41BrO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
PubChem CID71425988
Molecular FormulaC22H41BrO2
Molecular Weight417.47 g/mol
Exact Mass416.23
IUPAC Name17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCC=CCCCCCCCCCCCBr
InChIInChI=1S/C22H41BrO2/c1-22(2,3)21(24)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23/h10,12H,4-9,11,13-20H2,1-3H3
InChIKeyUERLTYLKDPHTMT-UHFFFAOYSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
CID 137370383
[(Z)-18-bromooctadec-15-enyl] acetate
CID 163205054
heptadecyl 2,2-dimethylpropanoate
CID 568514
[(Z)-tetradec-9-enyl] 2,2-difluoropropanoate
CID 141495452
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
[(Z)-dec-4-enyl] 7-bromoheptanoate
CID 164551896
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate
CID 53304621
hex-3-enyl 2,2-dimethylpropanoate
CID 3019988

Frequently Asked Questions

What is the IUPAC name of 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate?
The IUPAC name of 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate (CID 71425988) is 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate?
The canonical SMILES for 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCC=CCCCCCCCCCCCBr.
What is the InChIKey of 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate?
The InChIKey is UERLTYLKDPHTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41BrO2/c1-22(2,3)21(24)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23/h10,12H,4-9,11,13-20H2,1-3H3.
What are the key properties of 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate?
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate has a molecular weight of 417.47 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromoheptadec-5-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71425988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).