4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene

C36H58O4 — CID 14937397

IUPAC4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC
InChIInChI=1S/C36H58O4/c1-5-9-13-17-25-37-33-23-21-31(29-35(33)39-27-19-15-11-7-3)32-22-24-34(38-26-18-14-10-6-2)36(30-32)40-28-20-16-12-8-4/h21-24,29-30H,5-20,25-28H2,1-4H3
InChIKeyTTZUIHYCEOBMAU-UHFFFAOYSA-N
MW554.86 g/mol
LogP11.19
Rot. Bonds25

About 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene

4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene (PubChem CID 14937397) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene.

Molecular Properties

Compound Name4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
PubChem CID14937397
Molecular FormulaC36H58O4
Molecular Weight554.86 g/mol
Exact Mass554.43
IUPAC Name4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC
InChIInChI=1S/C36H58O4/c1-5-9-13-17-25-37-33-23-21-31(29-35(33)39-27-19-15-11-7-3)32-22-24-34(38-26-18-14-10-6-2)36(30-32)40-28-20-16-12-8-4/h21-24,29-30H,5-20,25-28H2,1-4H3
InChIKeyTTZUIHYCEOBMAU-UHFFFAOYSA-N
XLogP11.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4,5,8-tetrahexoxyanthracene
CID 101142141
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
CID 101029949
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
CID 102597963
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
3,4-di(tridecoxy)benzoic acid
CID 66940296

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene?
The IUPAC name of 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene (CID 14937397) is 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene.
What is the SMILES notation for 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene?
The canonical SMILES for 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene is CCCCCCOc1ccc(-c2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC.
What is the InChIKey of 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene?
The InChIKey is TTZUIHYCEOBMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O4/c1-5-9-13-17-25-37-33-23-21-31(29-35(33)39-27-19-15-11-7-3)32-22-24-34(38-26-18-14-10-6-2)36(30-32)40-28-20-16-12-8-4/h21-24,29-30H,5-20,25-28H2,1-4H3.
What are the key properties of 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene?
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene has a molecular weight of 554.86 g/mol, XLogP of 11.19, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene is sourced from PubChem (CID 14937397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).