2,3-dihexoxycyclohexa-1,3-dien-5-yne

C18H28O2 — CID 10778861

IUPAC2,3-dihexoxycyclohexa-1,3-dien-5-yne
SMILESCCCCCCOc1cc#ccc1OCCCCCC
InChIInChI=1S/C18H28O2/c1-3-5-7-11-15-19-17-13-9-10-14-18(17)20-16-12-8-6-4-2/h13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyILYSAQJTGUJHRF-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.21
Rot. Bonds12

About 2,3-dihexoxycyclohexa-1,3-dien-5-yne

2,3-dihexoxycyclohexa-1,3-dien-5-yne (PubChem CID 10778861) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2,3-dihexoxycyclohexa-1,3-dien-5-yne.

Molecular Properties

Compound Name2,3-dihexoxycyclohexa-1,3-dien-5-yne
PubChem CID10778861
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2,3-dihexoxycyclohexa-1,3-dien-5-yne
SMILESCCCCCCOc1cc#ccc1OCCCCCC
InChIInChI=1S/C18H28O2/c1-3-5-7-11-15-19-17-13-9-10-14-18(17)20-16-12-8-6-4-2/h13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyILYSAQJTGUJHRF-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dihexoxycyclohexa-1,3-dien-5-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene
CID 101403410
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
3,4-didecoxyfuran
CID 172804324
1-methyl-2-pentadecoxybenzene
CID 154641785
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexoxycyclohexa-1,3-dien-5-yne?
The IUPAC name of 2,3-dihexoxycyclohexa-1,3-dien-5-yne (CID 10778861) is 2,3-dihexoxycyclohexa-1,3-dien-5-yne.
What is the SMILES notation for 2,3-dihexoxycyclohexa-1,3-dien-5-yne?
The canonical SMILES for 2,3-dihexoxycyclohexa-1,3-dien-5-yne is CCCCCCOc1cc#ccc1OCCCCCC.
What is the InChIKey of 2,3-dihexoxycyclohexa-1,3-dien-5-yne?
The InChIKey is ILYSAQJTGUJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-5-7-11-15-19-17-13-9-10-14-18(17)20-16-12-8-6-4-2/h13-14H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 2,3-dihexoxycyclohexa-1,3-dien-5-yne?
2,3-dihexoxycyclohexa-1,3-dien-5-yne has a molecular weight of 276.42 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexoxycyclohexa-1,3-dien-5-yne is sourced from PubChem (CID 10778861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).