(3-chloro-2,6-dimethylheptan-4-yl)benzene

C15H23Cl — CID 79298558

IUPAC(3-chloro-2,6-dimethylheptan-4-yl)benzene
SMILESCC(C)CC(c1ccccc1)C(Cl)C(C)C
InChIInChI=1S/C15H23Cl/c1-11(2)10-14(15(16)12(3)4)13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3
InChIKeyAPDWELDAHKDPOR-UHFFFAOYSA-N
MW238.80 g/mol
LogP5.08
Rot. Bonds5

About (3-chloro-2,6-dimethylheptan-4-yl)benzene

(3-chloro-2,6-dimethylheptan-4-yl)benzene (PubChem CID 79298558) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is (3-chloro-2,6-dimethylheptan-4-yl)benzene.

Molecular Properties

Compound Name(3-chloro-2,6-dimethylheptan-4-yl)benzene
PubChem CID79298558
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name(3-chloro-2,6-dimethylheptan-4-yl)benzene
SMILESCC(C)CC(c1ccccc1)C(Cl)C(C)C
InChIInChI=1S/C15H23Cl/c1-11(2)10-14(15(16)12(3)4)13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3
InChIKeyAPDWELDAHKDPOR-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.80
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-4-methyl-1,2-diphenylpentan-1-ol
CID 6976778
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
1-chloro-4-(2,5-dimethylhexan-3-yl)benzene
CID 123685686
[(1R)-3-methyl-1-phenylbutyl]azanium
CID 2496574
(1R)-3-methyl-1-phenylbutan-1-amine
CID 2496575
(2,6-dimethyl-4-propan-2-ylheptan-3-yl)benzene
CID 140816676
[(1R)-1-chloroethyl]benzene
CID 642190
1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol
CID 129092912
phosphanyl 2,5-dimethyl-3-phenylhexanoate
CID 174384212
2,5-dimethyl-4-phenylhexanenitrile
CID 153467297
[(Z,3S)-1-chloro-5-methylhex-1-en-3-yl]benzene
CID 134965285
dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
CID 118088376

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,6-dimethylheptan-4-yl)benzene?
The IUPAC name of (3-chloro-2,6-dimethylheptan-4-yl)benzene (CID 79298558) is (3-chloro-2,6-dimethylheptan-4-yl)benzene.
What is the SMILES notation for (3-chloro-2,6-dimethylheptan-4-yl)benzene?
The canonical SMILES for (3-chloro-2,6-dimethylheptan-4-yl)benzene is CC(C)CC(c1ccccc1)C(Cl)C(C)C.
What is the InChIKey of (3-chloro-2,6-dimethylheptan-4-yl)benzene?
The InChIKey is APDWELDAHKDPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-11(2)10-14(15(16)12(3)4)13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3.
What are the key properties of (3-chloro-2,6-dimethylheptan-4-yl)benzene?
(3-chloro-2,6-dimethylheptan-4-yl)benzene has a molecular weight of 238.80 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,6-dimethylheptan-4-yl)benzene is sourced from PubChem (CID 79298558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).