2,3-dibutoxy-1,4-diethynylnaphthalene

C22H24O2 — CID 102394428

IUPAC2,3-dibutoxy-1,4-diethynylnaphthalene
SMILESC#Cc1c(OCCCC)c(OCCCC)c(C#C)c2ccccc12
InChIInChI=1S/C22H24O2/c1-5-9-15-23-21-17(7-3)19-13-11-12-14-20(19)18(8-4)22(21)24-16-10-6-2/h3-4,11-14H,5-6,9-10,15-16H2,1-2H3
InChIKeyQZTPBXBFNUBGFQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.16
Rot. Bonds8

About 2,3-dibutoxy-1,4-diethynylnaphthalene

2,3-dibutoxy-1,4-diethynylnaphthalene (PubChem CID 102394428) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2,3-dibutoxy-1,4-diethynylnaphthalene.

Molecular Properties

Compound Name2,3-dibutoxy-1,4-diethynylnaphthalene
PubChem CID102394428
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name2,3-dibutoxy-1,4-diethynylnaphthalene
SMILESC#Cc1c(OCCCC)c(OCCCC)c(C#C)c2ccccc12
InChIInChI=1S/C22H24O2/c1-5-9-15-23-21-17(7-3)19-13-11-12-14-20(19)18(8-4)22(21)24-16-10-6-2/h3-4,11-14H,5-6,9-10,15-16H2,1-2H3
InChIKeyQZTPBXBFNUBGFQ-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.16
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

9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1,4-dibutoxynaphthalene
CID 22016411
9,10-dioctoxyanthracene
CID 21304201
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
2-butoxybenzene-1,3-diol
CID 101011168
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
1-butoxynaphthalene
CID 13262700
2-ethoxy-1-ethynylnaphthalene
CID 53434223
1,4-dibutoxynaphthalene-2-carbonitrile
CID 102193876
1,4-didodecoxynaphthalene
CID 21304164

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutoxy-1,4-diethynylnaphthalene?
The IUPAC name of 2,3-dibutoxy-1,4-diethynylnaphthalene (CID 102394428) is 2,3-dibutoxy-1,4-diethynylnaphthalene.
What is the SMILES notation for 2,3-dibutoxy-1,4-diethynylnaphthalene?
The canonical SMILES for 2,3-dibutoxy-1,4-diethynylnaphthalene is C#Cc1c(OCCCC)c(OCCCC)c(C#C)c2ccccc12.
What is the InChIKey of 2,3-dibutoxy-1,4-diethynylnaphthalene?
The InChIKey is QZTPBXBFNUBGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-5-9-15-23-21-17(7-3)19-13-11-12-14-20(19)18(8-4)22(21)24-16-10-6-2/h3-4,11-14H,5-6,9-10,15-16H2,1-2H3.
What are the key properties of 2,3-dibutoxy-1,4-diethynylnaphthalene?
2,3-dibutoxy-1,4-diethynylnaphthalene has a molecular weight of 320.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutoxy-1,4-diethynylnaphthalene is sourced from PubChem (CID 102394428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).