11-bromoundecan-4-yl (E)-undec-2-enoate

C22H41BrO2 — CID 175932058

IUPAC11-bromoundecan-4-yl (E)-undec-2-enoate
SMILESCCCCCCCC/C=C/C(=O)OC(CCC)CCCCCCCBr
InChIInChI=1S/C22H41BrO2/c1-3-5-6-7-8-9-12-15-19-22(24)25-21(17-4-2)18-14-11-10-13-16-20-23/h15,19,21H,3-14,16-18,20H2,1-2H3/b19-15+
InChIKeyBELNYEZUJJVHHX-XDJHFCHBSA-N
MW417.47 g/mol
LogP7.74
Rot. Bonds18

About 11-bromoundecan-4-yl (E)-undec-2-enoate

11-bromoundecan-4-yl (E)-undec-2-enoate (PubChem CID 175932058) has the molecular formula C22H41BrO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 11-bromoundecan-4-yl (E)-undec-2-enoate.

Molecular Properties

Compound Name11-bromoundecan-4-yl (E)-undec-2-enoate
PubChem CID175932058
Molecular FormulaC22H41BrO2
Molecular Weight417.47 g/mol
Exact Mass416.23
IUPAC Name11-bromoundecan-4-yl (E)-undec-2-enoate
SMILESCCCCCCCC/C=C/C(=O)OC(CCC)CCCCCCCBr
InChIInChI=1S/C22H41BrO2/c1-3-5-6-7-8-9-12-15-19-22(24)25-21(17-4-2)18-14-11-10-13-16-20-23/h15,19,21H,3-14,16-18,20H2,1-2H3/b19-15+
InChIKeyBELNYEZUJJVHHX-XDJHFCHBSA-N
XLogP7.74
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 ≤ 57.74
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
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octadec-16-en-4-yl octadecanoate
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4-octadecan-9-yloxy-4-oxobut-2-enoic acid
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(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
5-bromopentyl dodecan-4-yl carbonate
CID 164551944
(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid
CID 173127427

Frequently Asked Questions

What is the IUPAC name of 11-bromoundecan-4-yl (E)-undec-2-enoate?
The IUPAC name of 11-bromoundecan-4-yl (E)-undec-2-enoate (CID 175932058) is 11-bromoundecan-4-yl (E)-undec-2-enoate.
What is the SMILES notation for 11-bromoundecan-4-yl (E)-undec-2-enoate?
The canonical SMILES for 11-bromoundecan-4-yl (E)-undec-2-enoate is CCCCCCCC/C=C/C(=O)OC(CCC)CCCCCCCBr.
What is the InChIKey of 11-bromoundecan-4-yl (E)-undec-2-enoate?
The InChIKey is BELNYEZUJJVHHX-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H41BrO2/c1-3-5-6-7-8-9-12-15-19-22(24)25-21(17-4-2)18-14-11-10-13-16-20-23/h15,19,21H,3-14,16-18,20H2,1-2H3/b19-15+.
What are the key properties of 11-bromoundecan-4-yl (E)-undec-2-enoate?
11-bromoundecan-4-yl (E)-undec-2-enoate has a molecular weight of 417.47 g/mol, XLogP of 7.74, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromoundecan-4-yl (E)-undec-2-enoate is sourced from PubChem (CID 175932058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).