acetic acid;1-bromonon-2-yn-4-ol

C11H19BrO3 — CID 71364762

IUPACacetic acid;1-bromonon-2-yn-4-ol
SMILESCC(=O)O.CCCCCC(O)C#CCBr
InChIInChI=1S/C9H15BrO.C2H4O2/c1-2-3-4-6-9(11)7-5-8-10;1-2(3)4/h9,11H,2-4,6,8H2,1H3;1H3,(H,3,4)
InChIKeyNAVMZMBMFVUDIS-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.42
Rot. Bonds4

About acetic acid;1-bromonon-2-yn-4-ol

acetic acid;1-bromonon-2-yn-4-ol (PubChem CID 71364762) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is acetic acid;1-bromonon-2-yn-4-ol.

Molecular Properties

Compound Nameacetic acid;1-bromonon-2-yn-4-ol
PubChem CID71364762
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Nameacetic acid;1-bromonon-2-yn-4-ol
SMILESCC(=O)O.CCCCCC(O)C#CCBr
InChIInChI=1S/C9H15BrO.C2H4O2/c1-2-3-4-6-9(11)7-5-8-10;1-2(3)4/h9,11H,2-4,6,8H2,1H3;1H3,(H,3,4)
InChIKeyNAVMZMBMFVUDIS-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.42
H-Bond Donors ≤ 52
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

1-bromonon-2-yn-4-ol
CID 71364763
7-hydroxydodec-5-ynoic acid
CID 169494808
4-hydroxydec-2-ynoic acid
CID 86013126
(4R)-4-hydroxyheptadec-2-ynoic acid
CID 129385754
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
(6S)-6-hydroxydec-4-ynoic acid
CID 162981215
acetic acid;tridecan-2-ol
CID 71339808
acetic acid;heptatriacontan-19-amine
CID 173373447
dec-3-yne-2,5-diol
CID 154189679
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-bromonon-2-yn-4-ol?
The IUPAC name of acetic acid;1-bromonon-2-yn-4-ol (CID 71364762) is acetic acid;1-bromonon-2-yn-4-ol.
What is the SMILES notation for acetic acid;1-bromonon-2-yn-4-ol?
The canonical SMILES for acetic acid;1-bromonon-2-yn-4-ol is CC(=O)O.CCCCCC(O)C#CCBr.
What is the InChIKey of acetic acid;1-bromonon-2-yn-4-ol?
The InChIKey is NAVMZMBMFVUDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO.C2H4O2/c1-2-3-4-6-9(11)7-5-8-10;1-2(3)4/h9,11H,2-4,6,8H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-bromonon-2-yn-4-ol?
acetic acid;1-bromonon-2-yn-4-ol has a molecular weight of 279.17 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-bromonon-2-yn-4-ol is sourced from PubChem (CID 71364762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).