1,4-di(tetradecoxy)benzene

C34H62O2 — CID 57023723

IUPAC1,4-di(tetradecoxy)benzene
SMILESCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-35-33-27-29-34(30-28-33)36-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-32H2,1-2H3
InChIKeyBLBFXWQVBNQTMB-UHFFFAOYSA-N
MW502.87 g/mol
LogP11.85
Rot. Bonds28

About 1,4-di(tetradecoxy)benzene

1,4-di(tetradecoxy)benzene (PubChem CID 57023723) has the molecular formula C34H62O2 and a molecular weight of 502.87 g/mol. Its IUPAC name is 1,4-di(tetradecoxy)benzene.

Molecular Properties

Compound Name1,4-di(tetradecoxy)benzene
PubChem CID57023723
Molecular FormulaC34H62O2
Molecular Weight502.87 g/mol
Exact Mass502.47
IUPAC Name1,4-di(tetradecoxy)benzene
SMILESCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-35-33-27-29-34(30-28-33)36-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-32H2,1-2H3
InChIKeyBLBFXWQVBNQTMB-UHFFFAOYSA-N
XLogP11.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 511.85
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

1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-octadecoxyphenol
CID 22179059
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
pentoxybenzene;undecane
CID 174778179
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of 1,4-di(tetradecoxy)benzene?
The IUPAC name of 1,4-di(tetradecoxy)benzene (CID 57023723) is 1,4-di(tetradecoxy)benzene.
What is the SMILES notation for 1,4-di(tetradecoxy)benzene?
The canonical SMILES for 1,4-di(tetradecoxy)benzene is CCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 1,4-di(tetradecoxy)benzene?
The InChIKey is BLBFXWQVBNQTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-35-33-27-29-34(30-28-33)36-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-32H2,1-2H3.
What are the key properties of 1,4-di(tetradecoxy)benzene?
1,4-di(tetradecoxy)benzene has a molecular weight of 502.87 g/mol, XLogP of 11.85, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(tetradecoxy)benzene is sourced from PubChem (CID 57023723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).