1,4-bis(chloromethyl)-2,5-didodecylbenzene

C32H56Cl2 — CID 71381372

IUPAC1,4-bis(chloromethyl)-2,5-didodecylbenzene
SMILESCCCCCCCCCCCCc1cc(CCl)c(CCCCCCCCCCCC)cc1CCl
InChIInChI=1S/C32H56Cl2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-32(28-34)30(26-31(29)27-33)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3
InChIKeyGCLHKGCLPUBNPU-UHFFFAOYSA-N
MW511.71 g/mol
LogP12.09
Rot. Bonds24

About 1,4-bis(chloromethyl)-2,5-didodecylbenzene

1,4-bis(chloromethyl)-2,5-didodecylbenzene (PubChem CID 71381372) has the molecular formula C32H56Cl2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-2,5-didodecylbenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-2,5-didodecylbenzene
PubChem CID71381372
Molecular FormulaC32H56Cl2
Molecular Weight511.71 g/mol
Exact Mass510.38
IUPAC Name1,4-bis(chloromethyl)-2,5-didodecylbenzene
SMILESCCCCCCCCCCCCc1cc(CCl)c(CCCCCCCCCCCC)cc1CCl
InChIInChI=1S/C32H56Cl2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-32(28-34)30(26-31(29)27-33)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3
InChIKeyGCLHKGCLPUBNPU-UHFFFAOYSA-N
XLogP12.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-2-decylbenzene
CID 14385709
1,4-bis(chloromethyl)-2-pentylbenzene
CID 69328876
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
CID 67829862
azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
CID 87573745
4,5-didecylbenzene-1,2-diol
CID 15667809
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)-2,5-didodecylbenzene?
The IUPAC name of 1,4-bis(chloromethyl)-2,5-didodecylbenzene (CID 71381372) is 1,4-bis(chloromethyl)-2,5-didodecylbenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-2,5-didodecylbenzene?
The canonical SMILES for 1,4-bis(chloromethyl)-2,5-didodecylbenzene is CCCCCCCCCCCCc1cc(CCl)c(CCCCCCCCCCCC)cc1CCl.
What is the InChIKey of 1,4-bis(chloromethyl)-2,5-didodecylbenzene?
The InChIKey is GCLHKGCLPUBNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56Cl2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-32(28-34)30(26-31(29)27-33)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3.
What are the key properties of 1,4-bis(chloromethyl)-2,5-didodecylbenzene?
1,4-bis(chloromethyl)-2,5-didodecylbenzene has a molecular weight of 511.71 g/mol, XLogP of 12.09, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-2,5-didodecylbenzene is sourced from PubChem (CID 71381372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).