1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene

C28H49ClO — CID 54090557

IUPAC1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cccc(OCC(C)CCCCCl)c1
InChIInChI=1S/C28H49ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-18-22-28(24-27)30-25-26(2)19-16-17-23-29/h18,21-22,24,26H,3-17,19-20,23,25H2,1-2H3
InChIKeyPZLKSJPVTURDDT-UHFFFAOYSA-N
MW437.15 g/mol
LogP9.74
Rot. Bonds21

About 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene

1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene (PubChem CID 54090557) has the molecular formula C28H49ClO and a molecular weight of 437.15 g/mol. Its IUPAC name is 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene.

Molecular Properties

Compound Name1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene
PubChem CID54090557
Molecular FormulaC28H49ClO
Molecular Weight437.15 g/mol
Exact Mass436.35
IUPAC Name1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cccc(OCC(C)CCCCCl)c1
InChIInChI=1S/C28H49ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-18-22-28(24-27)30-25-26(2)19-16-17-23-29/h18,21-22,24,26H,3-17,19-20,23,25H2,1-2H3
InChIKeyPZLKSJPVTURDDT-UHFFFAOYSA-N
XLogP9.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.15
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene
CID 173358957
1-butyl-3-(2-propylpentoxy)benzene
CID 69097315
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
2-methoxy-3-(3-tetradecylphenoxy)propan-1-ol
CID 14992307
2,6-dimethyldodecoxybenzene
CID 163303723
2,6-dimethyltetradecoxybenzene
CID 163303720
1-methoxy-3-nonadecylbenzene
CID 154507578
1-(4-chlorobutyl)-3-methoxybenzene
CID 10774359
1-ethyl-3-(2-ethylheptoxy)benzene
CID 54140659
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59545774
1,3-di(tetradecyl)benzene
CID 91053224
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene?
The IUPAC name of 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene (CID 54090557) is 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene.
What is the SMILES notation for 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene?
The canonical SMILES for 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene is CCCCCCCCCCCCCCCc1cccc(OCC(C)CCCCCl)c1.
What is the InChIKey of 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene?
The InChIKey is PZLKSJPVTURDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49ClO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-21-18-22-28(24-27)30-25-26(2)19-16-17-23-29/h18,21-22,24,26H,3-17,19-20,23,25H2,1-2H3.
What are the key properties of 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene?
1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene has a molecular weight of 437.15 g/mol, XLogP of 9.74, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene is sourced from PubChem (CID 54090557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).