[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene

C17H23ClO — CID 14603983

IUPAC[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene
SMILESC=C(C)C(Cl)CC/C(C)=C/COCc1ccccc1
InChIInChI=1S/C17H23ClO/c1-14(2)17(18)10-9-15(3)11-12-19-13-16-7-5-4-6-8-16/h4-8,11,17H,1,9-10,12-13H2,2-3H3/b15-11+
InChIKeyXDNXMTOLBLATEV-RVDMUPIBSA-N
MW278.82 g/mol
LogP5.11
Rot. Bonds8

About [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene

[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene (PubChem CID 14603983) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene.

Molecular Properties

Compound Name[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene
PubChem CID14603983
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene
SMILESC=C(C)C(Cl)CC/C(C)=C/COCc1ccccc1
InChIInChI=1S/C17H23ClO/c1-14(2)17(18)10-9-15(3)11-12-19-13-16-7-5-4-6-8-16/h4-8,11,17H,1,9-10,12-13H2,2-3H3/b15-11+
InChIKeyXDNXMTOLBLATEV-RVDMUPIBSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.82
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140
(6E)-6-methyl-8-phenylmethoxy-2-(phenylmethoxymethyl)octa-1,6-dien-3-ol
CID 14609864
2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
CID 71340836
2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
CID 101336587
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
(2E,6E,10E)-2,6,10-trimethyl-12-phenylmethoxydodeca-2,6,10-trien-1-ol
CID 11163277
[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
CID 102293653
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 11749906
3-bromobut-2-enoxymethylbenzene
CID 85427694
[(E)-4-(methoxymethoxy)-3-methylbut-2-enoxy]methylbenzene
CID 11572215
[(3Z)-3-methyl-6-prop-1-en-2-yldeca-3,9-dienoxy]methylbenzene
CID 23256565

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene?
The IUPAC name of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene (CID 14603983) is [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene.
What is the SMILES notation for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene?
The canonical SMILES for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene is C=C(C)C(Cl)CC/C(C)=C/COCc1ccccc1.
What is the InChIKey of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene?
The InChIKey is XDNXMTOLBLATEV-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H23ClO/c1-14(2)17(18)10-9-15(3)11-12-19-13-16-7-5-4-6-8-16/h4-8,11,17H,1,9-10,12-13H2,2-3H3/b15-11+.
What are the key properties of [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene?
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene has a molecular weight of 278.82 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-chloro-3,7-dimethylocta-2,7-dienoxy]methylbenzene is sourced from PubChem (CID 14603983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).