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

C28H49ClO — CID 173358957

IUPAC1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cccc(OCC(C)C(Cl)CCC)c1
InChIInChI=1S/C28H49ClO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-22-27(23-26)30-24-25(3)28(29)19-5-2/h18,21-23,25,28H,4-17,19-20,24H2,1-3H3
InChIKeyMUQOAZNMHCRCSJ-UHFFFAOYSA-N
MW437.15 g/mol
LogP9.74
Rot. Bonds20

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

1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene (PubChem CID 173358957) has the molecular formula C28H49ClO and a molecular weight of 437.15 g/mol. Its IUPAC name is 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene
PubChem CID173358957
Molecular FormulaC28H49ClO
Molecular Weight437.15 g/mol
Exact Mass436.35
IUPAC Name1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cccc(OCC(C)C(Cl)CCC)c1
InChIInChI=1S/C28H49ClO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-22-27(23-26)30-24-25(3)28(29)19-5-2/h18,21-23,25,28H,4-17,19-20,24H2,1-3H3
InChIKeyMUQOAZNMHCRCSJ-UHFFFAOYSA-N
XLogP9.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
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'}

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Related Compounds

1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene
CID 54090557
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
1-methoxy-3-nonadecylbenzene
CID 154507578
1,3-di(tetradecyl)benzene
CID 91053224
3-[3-(2-propylpentoxy)phenyl]propylhydrazine
CID 170000414
sodium;deuterium monohydride;bis(dichloromethane);1-pentadecyl-3-[(3-pentadecylphenoxy)methoxy]benzene;3-pentadecylphenol;hydroxide
CID 159042814
1-ethoxy-3-[(4-nonylphenyl)methyl]benzene
CID 160903044
4-(3-pentadecylphenoxy)butanamide
CID 22354511
1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene
CID 161332451
1-(7-cyclopentylheptoxy)-3-nonylbenzene
CID 173313656

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene?
The IUPAC name of 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene (CID 173358957) is 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene.
What is the SMILES notation for 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene?
The canonical SMILES for 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene is CCCCCCCCCCCCCCCc1cccc(OCC(C)C(Cl)CCC)c1.
What is the InChIKey of 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene?
The InChIKey is MUQOAZNMHCRCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49ClO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-22-27(23-26)30-24-25(3)28(29)19-5-2/h18,21-23,25,28H,4-17,19-20,24H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene?
1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene has a molecular weight of 437.15 g/mol, XLogP of 9.74, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylhexoxy)-3-pentadecylbenzene is sourced from PubChem (CID 173358957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).