1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene

C19H30Cl2O2 — CID 5141695

IUPAC1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene
SMILESCOc1cc(CCl)c(OCCC(C)CCCC(C)C)cc1CCl
InChIInChI=1S/C19H30Cl2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKeyNLOCNKYNECKGNC-UHFFFAOYSA-N
MW361.35 g/mol
LogP6.40
Rot. Bonds11

About 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene

1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene (PubChem CID 5141695) has the molecular formula C19H30Cl2O2 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene
PubChem CID5141695
Molecular FormulaC19H30Cl2O2
Molecular Weight361.35 g/mol
Exact Mass360.16
IUPAC Name1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene
SMILESCOc1cc(CCl)c(OCCC(C)CCCC(C)C)cc1CCl
InChIInChI=1S/C19H30Cl2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKeyNLOCNKYNECKGNC-UHFFFAOYSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene?
The IUPAC name of 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene (CID 5141695) is 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene?
The canonical SMILES for 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene is COc1cc(CCl)c(OCCC(C)CCCC(C)C)cc1CCl.
What is the InChIKey of 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene?
The InChIKey is NLOCNKYNECKGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30Cl2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3.
What are the key properties of 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene?
1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene has a molecular weight of 361.35 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-2-(3,7-dimethyloctoxy)-5-methoxybenzene is sourced from PubChem (CID 5141695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).