1-cyclopropylundecyl 8-bromooctanoate

C22H41BrO2 — CID 171562273

IUPAC1-cyclopropylundecyl 8-bromooctanoate
SMILESCCCCCCCCCCC(OC(=O)CCCCCCCBr)C1CC1
InChIInChI=1S/C22H41BrO2/c1-2-3-4-5-6-7-9-12-15-21(20-17-18-20)25-22(24)16-13-10-8-11-14-19-23/h20-21H,2-19H2,1H3
InChIKeyVVEXWZWFJSJDKS-UHFFFAOYSA-N
MW417.47 g/mol
LogP7.57
Rot. Bonds18

About 1-cyclopropylundecyl 8-bromooctanoate

1-cyclopropylundecyl 8-bromooctanoate (PubChem CID 171562273) has the molecular formula C22H41BrO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-cyclopropylundecyl 8-bromooctanoate.

Molecular Properties

Compound Name1-cyclopropylundecyl 8-bromooctanoate
PubChem CID171562273
Molecular FormulaC22H41BrO2
Molecular Weight417.47 g/mol
Exact Mass416.23
IUPAC Name1-cyclopropylundecyl 8-bromooctanoate
SMILESCCCCCCCCCCC(OC(=O)CCCCCCCBr)C1CC1
InChIInChI=1S/C22H41BrO2/c1-2-3-4-5-6-7-9-12-15-21(20-17-18-20)25-22(24)16-13-10-8-11-14-19-23/h20-21H,2-19H2,1H3
InChIKeyVVEXWZWFJSJDKS-UHFFFAOYSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 57.57
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'}

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Related Compounds

hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278414
1,10-di(cyclooctyl)decyl decanoate
CID 57250235
bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate
CID 170781418
undecan-3-yl 8-[[8-(1-cyclopropylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 129232754
nonadecan-10-yl 8-bromooctanoate
CID 176548771
pentacosan-13-yl 8-bromooctanoate
CID 166534188
tetradecan-2-yl 6-bromohexanoate
CID 534466
tridecan-4-yl 6-bromohexanoate
CID 534934
[cyclopropyl(iodo)methyl] hexadecanoate
CID 172567192
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-tridecanoyloxyoctyl tridecanoate
CID 121387970

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylundecyl 8-bromooctanoate?
The IUPAC name of 1-cyclopropylundecyl 8-bromooctanoate (CID 171562273) is 1-cyclopropylundecyl 8-bromooctanoate.
What is the SMILES notation for 1-cyclopropylundecyl 8-bromooctanoate?
The canonical SMILES for 1-cyclopropylundecyl 8-bromooctanoate is CCCCCCCCCCC(OC(=O)CCCCCCCBr)C1CC1.
What is the InChIKey of 1-cyclopropylundecyl 8-bromooctanoate?
The InChIKey is VVEXWZWFJSJDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41BrO2/c1-2-3-4-5-6-7-9-12-15-21(20-17-18-20)25-22(24)16-13-10-8-11-14-19-23/h20-21H,2-19H2,1H3.
What are the key properties of 1-cyclopropylundecyl 8-bromooctanoate?
1-cyclopropylundecyl 8-bromooctanoate has a molecular weight of 417.47 g/mol, XLogP of 7.57, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylundecyl 8-bromooctanoate is sourced from PubChem (CID 171562273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).