4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene

C42H62O2 — CID 172516299

IUPAC4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene
SMILESC#Cc1ccc(OCCCCCCCCCCCC)cc1CCc1cc(OCCCCCCCCCCCC)ccc1C#C
InChIInChI=1S/C42H62O2/c1-5-9-11-13-15-17-19-21-23-25-33-43-41-31-29-37(7-3)39(35-41)27-28-40-36-42(32-30-38(40)8-4)44-34-26-24-22-20-18-16-14-12-10-6-2/h3-4,29-32,35-36H,5-6,9-28,33-34H2,1-2H3
InChIKeyDGAOWKBOWNBBDA-UHFFFAOYSA-N
MW598.96 g/mol
LogP12.03
Rot. Bonds27

About 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene

4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene (PubChem CID 172516299) has the molecular formula C42H62O2 and a molecular weight of 598.96 g/mol. Its IUPAC name is 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene.

Molecular Properties

Compound Name4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene
PubChem CID172516299
Molecular FormulaC42H62O2
Molecular Weight598.96 g/mol
Exact Mass598.47
IUPAC Name4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene
SMILESC#Cc1ccc(OCCCCCCCCCCCC)cc1CCc1cc(OCCCCCCCCCCCC)ccc1C#C
InChIInChI=1S/C42H62O2/c1-5-9-11-13-15-17-19-21-23-25-33-43-41-31-29-37(7-3)39(35-41)27-28-40-36-42(32-30-38(40)8-4)44-34-26-24-22-20-18-16-14-12-10-6-2/h3-4,29-32,35-36H,5-6,9-28,33-34H2,1-2H3
InChIKeyDGAOWKBOWNBBDA-UHFFFAOYSA-N
XLogP12.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-hexoxybenzonitrile
CID 107276962
2-butyl-4-dodecoxyphenol
CID 70607238
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
4-butoxy-2-octadecylphenol
CID 21499280
1,4-dipentoxybenzene
CID 18314717
2-chloro-4-decoxybenzonitrile
CID 102724082
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
3-(4-hexoxy-2-methylphenyl)prop-2-yn-1-ol
CID 83135099
1,3-dihexadecoxybenzene
CID 12686834
5-heptoxy-1H-indole
CID 80642434

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene?
The IUPAC name of 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene (CID 172516299) is 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene.
What is the SMILES notation for 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene?
The canonical SMILES for 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene is C#Cc1ccc(OCCCCCCCCCCCC)cc1CCc1cc(OCCCCCCCCCCCC)ccc1C#C.
What is the InChIKey of 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene?
The InChIKey is DGAOWKBOWNBBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O2/c1-5-9-11-13-15-17-19-21-23-25-33-43-41-31-29-37(7-3)39(35-41)27-28-40-36-42(32-30-38(40)8-4)44-34-26-24-22-20-18-16-14-12-10-6-2/h3-4,29-32,35-36H,5-6,9-28,33-34H2,1-2H3.
What are the key properties of 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene?
4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene has a molecular weight of 598.96 g/mol, XLogP of 12.03, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-2-[2-(5-dodecoxy-2-ethynylphenyl)ethyl]-1-ethynylbenzene is sourced from PubChem (CID 172516299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).