1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane

C34H58O2 — CID 145255669

IUPAC1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
SMILESCC.CCCC(COCCCCCCCCCCCCCCC1=CCCC=C1)OCc1ccccc1
InChIInChI=1S/C32H52O2.C2H6/c1-2-21-32(34-28-31-25-18-14-19-26-31)29-33-27-20-12-10-8-6-4-3-5-7-9-11-15-22-30-23-16-13-17-24-30;1-2/h14,16,18-19,23-26,32H,2-13,15,17,20-22,27-29H2,1H3;1-2H3
InChIKeyGKMFJIFRAHYWOG-UHFFFAOYSA-N
MW498.84 g/mol
LogP10.76
Rot. Bonds22

About 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane

1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane (PubChem CID 145255669) has the molecular formula C34H58O2 and a molecular weight of 498.84 g/mol. Its IUPAC name is 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane.

Molecular Properties

Compound Name1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
PubChem CID145255669
Molecular FormulaC34H58O2
Molecular Weight498.84 g/mol
Exact Mass498.44
IUPAC Name1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
SMILESCC.CCCC(COCCCCCCCCCCCCCCC1=CCCC=C1)OCc1ccccc1
InChIInChI=1S/C32H52O2.C2H6/c1-2-21-32(34-28-31-25-18-14-19-26-31)29-33-27-20-12-10-8-6-4-3-5-7-9-11-15-22-30-23-16-13-17-24-30;1-2/h14,16,18-19,23-26,32H,2-13,15,17,20-22,27-29H2,1H3;1-2H3
InChIKeyGKMFJIFRAHYWOG-UHFFFAOYSA-N
XLogP10.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
CID 126561997
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835
N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine
CID 57098648
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
2-cyclohexa-1,5-dien-1-ylethylbenzene;ethane
CID 143424026
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435

Frequently Asked Questions

What is the IUPAC name of 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane?
The IUPAC name of 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane (CID 145255669) is 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane.
What is the SMILES notation for 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane?
The canonical SMILES for 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane is CC.CCCC(COCCCCCCCCCCCCCCC1=CCCC=C1)OCc1ccccc1.
What is the InChIKey of 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane?
The InChIKey is GKMFJIFRAHYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O2.C2H6/c1-2-21-32(34-28-31-25-18-14-19-26-31)29-33-27-20-12-10-8-6-4-3-5-7-9-11-15-22-30-23-16-13-17-24-30;1-2/h14,16,18-19,23-26,32H,2-13,15,17,20-22,27-29H2,1H3;1-2H3.
What are the key properties of 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane?
1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane has a molecular weight of 498.84 g/mol, XLogP of 10.76, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane is sourced from PubChem (CID 145255669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).