[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene

C31H54O2 — CID 126578467

IUPAC[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene
SMILESCCCCCCC/C=C/C(C)CCCCCCOCC(CC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C31H54O2/c1-6-7-8-9-10-11-15-20-28(2)21-16-12-13-19-24-32-27-30(25-31(3,4)5)33-26-29-22-17-14-18-23-29/h14-15,17-18,20,22-23,28,30H,6-13,16,19,21,24-27H2,1-5H3/b20-15+
InChIKeyVGEPVEHEYXTJIZ-HMMYKYKNSA-N
MW458.77 g/mol
LogP9.53
Rot. Bonds20

About [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene

[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene (PubChem CID 126578467) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene
PubChem CID126578467
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene
SMILESCCCCCCC/C=C/C(C)CCCCCCOCC(CC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C31H54O2/c1-6-7-8-9-10-11-15-20-28(2)21-16-12-13-19-24-32-27-30(25-31(3,4)5)33-26-29-22-17-14-18-23-29/h14-15,17-18,20,22-23,28,30H,6-13,16,19,21,24-27H2,1-5H3/b20-15+
InChIKeyVGEPVEHEYXTJIZ-HMMYKYKNSA-N
XLogP9.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
CID 126586651
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
(E)-7-methyl-1-propoxyoctadec-8-ene
CID 126586442
[1-[6-(2-decylcyclopropyl)hexoxy]-4,4-dimethylpentan-2-yl]oxymethylbenzene;[4,4-dimethyl-1-[(E)-7-methyloctadec-8-enoxy]pentan-2-yl]oxymethylbenzene;[4,4-dimethyl-1-(16-methylsulfanylhexadecoxy)pentan-2-yl]oxymethylbenzene;[4,4-dimethyl-1-(15-methylsulfanylpentadecoxy)pentan-2-yl]oxymethylbenzene;[4,4-dimethyl-1-(16-methylsulfinylhexadecoxy)pentan-2-yl]oxymethylbenzene;[4,4-dimethyl-1-(16-phenylhexadecoxy)pentan-2-yl]oxymethylbenzene;1-[16-(4,4-dimethyl-2-phenylmethoxypentoxy)hexadecyl]imidazole;15-(4,4-dimethyl-2-phenylmethoxypentoxy)pentadecylbenzene;1-[15-(4,4-dimethyl-2-phenylmethoxypentoxy)pentadecyl]pyrrole
CID 158954489
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
[(E)-7-methyloctadec-8-enoxy]methanamine
CID 155014981

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene?
The IUPAC name of [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene (CID 126578467) is [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene.
What is the SMILES notation for [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene?
The canonical SMILES for [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene is CCCCCCC/C=C/C(C)CCCCCCOCC(CC(C)(C)C)OCc1ccccc1.
What is the InChIKey of [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene?
The InChIKey is VGEPVEHEYXTJIZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C31H54O2/c1-6-7-8-9-10-11-15-20-28(2)21-16-12-13-19-24-32-27-30(25-31(3,4)5)33-26-29-22-17-14-18-23-29/h14-15,17-18,20,22-23,28,30H,6-13,16,19,21,24-27H2,1-5H3/b20-15+.
What are the key properties of [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene?
[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene has a molecular weight of 458.77 g/mol, XLogP of 9.53, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene is sourced from PubChem (CID 126578467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).