non-3-ynyl 8-bromooctanoate

C17H29BrO2 — CID 164551867

IUPACnon-3-ynyl 8-bromooctanoate
SMILESCCCCCC#CCCOC(=O)CCCCCCCBr
InChIInChI=1S/C17H29BrO2/c1-2-3-4-5-6-10-13-16-20-17(19)14-11-8-7-9-12-15-18/h2-5,7-9,11-16H2,1H3
InChIKeyBTVOJPCNSIPAJL-UHFFFAOYSA-N
MW345.32 g/mol
LogP5.24
Rot. Bonds12

About non-3-ynyl 8-bromooctanoate

non-3-ynyl 8-bromooctanoate (PubChem CID 164551867) has the molecular formula C17H29BrO2 and a molecular weight of 345.32 g/mol. Its IUPAC name is non-3-ynyl 8-bromooctanoate.

Molecular Properties

Compound Namenon-3-ynyl 8-bromooctanoate
PubChem CID164551867
Molecular FormulaC17H29BrO2
Molecular Weight345.32 g/mol
Exact Mass344.14
IUPAC Namenon-3-ynyl 8-bromooctanoate
SMILESCCCCCC#CCCOC(=O)CCCCCCCBr
InChIInChI=1S/C17H29BrO2/c1-2-3-4-5-6-10-13-16-20-17(19)14-11-8-7-9-12-15-18/h2-5,7-9,11-16H2,1H3
InChIKeyBTVOJPCNSIPAJL-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 55.24
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

oct-3-ynyl pentanoate
CID 175496394
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
2-bromoethyl hexanoate
CID 22688
oct-3-ynyl 2-bromoacetate
CID 54084086
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl tricosa-10,12-diynoate
CID 23374178
6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate
CID 164552216

Frequently Asked Questions

What is the IUPAC name of non-3-ynyl 8-bromooctanoate?
The IUPAC name of non-3-ynyl 8-bromooctanoate (CID 164551867) is non-3-ynyl 8-bromooctanoate.
What is the SMILES notation for non-3-ynyl 8-bromooctanoate?
The canonical SMILES for non-3-ynyl 8-bromooctanoate is CCCCCC#CCCOC(=O)CCCCCCCBr.
What is the InChIKey of non-3-ynyl 8-bromooctanoate?
The InChIKey is BTVOJPCNSIPAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrO2/c1-2-3-4-5-6-10-13-16-20-17(19)14-11-8-7-9-12-15-18/h2-5,7-9,11-16H2,1H3.
What are the key properties of non-3-ynyl 8-bromooctanoate?
non-3-ynyl 8-bromooctanoate has a molecular weight of 345.32 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for non-3-ynyl 8-bromooctanoate is sourced from PubChem (CID 164551867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).