1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene

C18H22Cl2 — CID 79596839

IUPAC1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene
SMILESCC(CC(Cl)c1ccc(Cl)c2ccccc12)C(C)(C)C
InChIInChI=1S/C18H22Cl2/c1-12(18(2,3)4)11-17(20)15-9-10-16(19)14-8-6-5-7-13(14)15/h5-10,12,17H,11H2,1-4H3
InChIKeyCEXPDODNPVBBQX-UHFFFAOYSA-N
MW309.28 g/mol
LogP6.85
Rot. Bonds3

About 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene

1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene (PubChem CID 79596839) has the molecular formula C18H22Cl2 and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene.

Molecular Properties

Compound Name1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene
PubChem CID79596839
Molecular FormulaC18H22Cl2
Molecular Weight309.28 g/mol
Exact Mass308.11
IUPAC Name1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene
SMILESCC(CC(Cl)c1ccc(Cl)c2ccccc12)C(C)(C)C
InChIInChI=1S/C18H22Cl2/c1-12(18(2,3)4)11-17(20)15-9-10-16(19)14-8-6-5-7-13(14)15/h5-10,12,17H,11H2,1-4H3
InChIKeyCEXPDODNPVBBQX-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.28
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene?
The IUPAC name of 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene (CID 79596839) is 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene.
What is the SMILES notation for 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene?
The canonical SMILES for 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene is CC(CC(Cl)c1ccc(Cl)c2ccccc12)C(C)(C)C.
What is the InChIKey of 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene?
The InChIKey is CEXPDODNPVBBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2/c1-12(18(2,3)4)11-17(20)15-9-10-16(19)14-8-6-5-7-13(14)15/h5-10,12,17H,11H2,1-4H3.
What are the key properties of 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene?
1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene has a molecular weight of 309.28 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene is sourced from PubChem (CID 79596839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).