1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene

C30H38Cl16O2 — CID 126562757

IUPAC1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene
SMILESCCC(COC(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(C)C)OCc1ccccc1
InChIInChI=1S/C30H38Cl16O2/c1-4-14(47-10-13-8-6-5-7-9-13)11-48-30(46)29(45)28(44)27(43)26(42)25(41)24(40)23(39)22(38)21(37)20(36)19(35)18(34)17(33)16(32)15(31)12(2)3/h5-9,12,14-30H,4,10-11H2,1-3H3
InChIKeyODJCNQYSBNKBIK-UHFFFAOYSA-N
MW997.88 g/mol
LogP13.33
Rot. Bonds23

About 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene

1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene (PubChem CID 126562757) has the molecular formula C30H38Cl16O2 and a molecular weight of 997.88 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene
PubChem CID126562757
Molecular FormulaC30H38Cl16O2
Molecular Weight997.88 g/mol
Exact Mass989.79
IUPAC Name1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene
SMILESCCC(COC(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(C)C)OCc1ccccc1
InChIInChI=1S/C30H38Cl16O2/c1-4-14(47-10-13-8-6-5-7-9-13)11-48-30(46)29(45)28(44)27(43)26(42)25(41)24(40)23(39)22(38)21(37)20(36)19(35)18(34)17(33)16(32)15(31)12(2)3/h5-9,12,14-30H,4,10-11H2,1-3H3
InChIKeyODJCNQYSBNKBIK-UHFFFAOYSA-N
XLogP13.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.88
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexan-3-yloxymethylbenzene
CID 20782034
butan-2-yloxymethylbenzene;ethane
CID 161043537
1-chloroethoxymethylbenzene
CID 12510706
2-phenylmethoxy-N-propan-2-ylbutan-1-amine
CID 62446151
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
3-phenylmethoxypentane-1-thiol
CID 21429433
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
1,3-dichloropropan-2-yloxymethylbenzene
CID 5155009
1-(1-propan-2-ylcyclopropyl)butan-2-yloxymethylbenzene
CID 91011115
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene?
The IUPAC name of 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene (CID 126562757) is 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene.
What is the SMILES notation for 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene?
The canonical SMILES for 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene is CCC(COC(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(C)C)OCc1ccccc1.
What is the InChIKey of 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene?
The InChIKey is ODJCNQYSBNKBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl16O2/c1-4-14(47-10-13-8-6-5-7-9-13)11-48-30(46)29(45)28(44)27(43)26(42)25(41)24(40)23(39)22(38)21(37)20(36)19(35)18(34)17(33)16(32)15(31)12(2)3/h5-9,12,14-30H,4,10-11H2,1-3H3.
What are the key properties of 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene?
1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene has a molecular weight of 997.88 g/mol, XLogP of 13.33, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-17-methyloctadecoxy)butan-2-yloxymethylbenzene is sourced from PubChem (CID 126562757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).