2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene

C14H20Cl4 — CID 117070544

IUPAC2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene
SMILESClCC1CC2=C(CC1CCl)CC(CCl)C(CCl)C2
InChIInChI=1S/C14H20Cl4/c15-5-11-1-9-2-13(7-17)14(8-18)4-10(9)3-12(11)6-16/h11-14H,1-8H2
InChIKeyZRGCPFSQIGVOOK-UHFFFAOYSA-N
MW330.13 g/mol
LogP5.29
Rot. Bonds4

About 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene

2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene (PubChem CID 117070544) has the molecular formula C14H20Cl4 and a molecular weight of 330.13 g/mol. Its IUPAC name is 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene
PubChem CID117070544
Molecular FormulaC14H20Cl4
Molecular Weight330.13 g/mol
Exact Mass328.03
IUPAC Name2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene
SMILESClCC1CC2=C(CC1CCl)CC(CCl)C(CCl)C2
InChIInChI=1S/C14H20Cl4/c15-5-11-1-9-2-13(7-17)14(8-18)4-10(9)3-12(11)6-16/h11-14H,1-8H2
InChIKeyZRGCPFSQIGVOOK-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.13
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

trans-(1R,2R)-1,2-bis(chloromethyl)cyclopentane
CID 71423224
trans-(1R,2R)-1,2-bis(chloromethyl)cyclohexane
CID 54577627
1,2-bis(chloromethyl)cyclopentane
CID 13129029
1-bromo-2-(chloromethyl)cyclopropane
CID 543062
1-(chloromethyl)-2-methylidenecyclopropane
CID 55303574
trans-(1R,2S)-1-(chloromethyl)-2-methylcyclobutane
CID 55302290
1-(chloromethyl)-2-methylcyclopentane
CID 13459403
3-(chloromethyl)-2-methylazetidine
CID 178088265
(4S)-4-(chloromethyl)azetidin-2-one
CID 148668649
cis-(1R,2R)-1-(chloromethyl)-2-(trifluoromethyl)cyclopropane
CID 13379977
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene?
The IUPAC name of 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene (CID 117070544) is 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene.
What is the SMILES notation for 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene?
The canonical SMILES for 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene is ClCC1CC2=C(CC1CCl)CC(CCl)C(CCl)C2.
What is the InChIKey of 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene?
The InChIKey is ZRGCPFSQIGVOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl4/c15-5-11-1-9-2-13(7-17)14(8-18)4-10(9)3-12(11)6-16/h11-14H,1-8H2.
What are the key properties of 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene?
2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene has a molecular weight of 330.13 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrakis(chloromethyl)-1,2,3,4,5,6,7,8-octahydronaphthalene is sourced from PubChem (CID 117070544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).