acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol

C12H21BrO3 — CID 71360649

IUPACacetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(=CCCC(C)=CCO)CBr.CC(=O)O
InChIInChI=1S/C10H17BrO.C2H4O2/c1-9(6-7-12)4-3-5-10(2)8-11;1-2(3)4/h5-6,12H,3-4,7-8H2,1-2H3;1H3,(H,3,4)
InChIKeyJGRDFCSKOKSVIX-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.14
Rot. Bonds5

About acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol

acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol (PubChem CID 71360649) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol.

Molecular Properties

Compound Nameacetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
PubChem CID71360649
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Nameacetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(=CCCC(C)=CCO)CBr.CC(=O)O
InChIInChI=1S/C10H17BrO.C2H4O2/c1-9(6-7-12)4-3-5-10(2)8-11;1-2(3)4/h5-6,12H,3-4,7-8H2,1-2H3;1H3,(H,3,4)
InChIKeyJGRDFCSKOKSVIX-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one
CID 87428848
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 175185571
(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
acetic acid;3,7-dimethylundeca-2,6,8-trien-1-ol
CID 71345657
(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one
CID 21242335
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(E)-9-bromo-4-methyl-8-oxonon-4-enal
CID 12944767
(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid
CID 151449902

Frequently Asked Questions

What is the IUPAC name of acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol?
The IUPAC name of acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol (CID 71360649) is acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol.
What is the SMILES notation for acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol?
The canonical SMILES for acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol is CC(=CCCC(C)=CCO)CBr.CC(=O)O.
What is the InChIKey of acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol?
The InChIKey is JGRDFCSKOKSVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO.C2H4O2/c1-9(6-7-12)4-3-5-10(2)8-11;1-2(3)4/h5-6,12H,3-4,7-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol?
acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol has a molecular weight of 293.20 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 71360649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).