1,2,3-tridodecoxybenzene

C42H78O3 — CID 11308140

IUPAC1,2,3-tridodecoxybenzene
SMILESCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C42H78O3/c1-4-7-10-13-16-19-22-25-28-31-37-43-40-35-34-36-41(44-38-32-29-26-23-20-17-14-11-8-5-2)42(40)45-39-33-30-27-24-21-18-15-12-9-6-3/h34-36H,4-33,37-39H2,1-3H3
InChIKeyRUZFBWVINFTPGA-UHFFFAOYSA-N
MW631.08 g/mol
LogP14.59
Rot. Bonds36

About 1,2,3-tridodecoxybenzene

1,2,3-tridodecoxybenzene (PubChem CID 11308140) has the molecular formula C42H78O3 and a molecular weight of 631.08 g/mol. Its IUPAC name is 1,2,3-tridodecoxybenzene.

Molecular Properties

Compound Name1,2,3-tridodecoxybenzene
PubChem CID11308140
Molecular FormulaC42H78O3
Molecular Weight631.08 g/mol
Exact Mass630.60
IUPAC Name1,2,3-tridodecoxybenzene
SMILESCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C42H78O3/c1-4-7-10-13-16-19-22-25-28-31-37-43-40-35-34-36-41(44-38-32-29-26-23-20-17-14-11-8-5-2)42(40)45-39-33-30-27-24-21-18-15-12-9-6-3/h34-36H,4-33,37-39H2,1-3H3
InChIKeyRUZFBWVINFTPGA-UHFFFAOYSA-N
XLogP14.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.08
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trihexadecoxybenzene
CID 15518170
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
1,2-diethoxy-3-pentoxybenzene
CID 174527240
2,3-dipentoxyphenol
CID 57426098
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
1,8,9,10-tetra(pentadecoxy)anthracene
CID 139930238
1,8,9,10-tetra(tetradecoxy)anthracene
CID 139930109
1,4-didodecoxynaphthalene
CID 21304164
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104
5-pentoxynaphthalen-1-ol
CID 67823980
1,4,5,8-tetrahexoxyanthracene
CID 101142141

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tridodecoxybenzene?
The IUPAC name of 1,2,3-tridodecoxybenzene (CID 11308140) is 1,2,3-tridodecoxybenzene.
What is the SMILES notation for 1,2,3-tridodecoxybenzene?
The canonical SMILES for 1,2,3-tridodecoxybenzene is CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 1,2,3-tridodecoxybenzene?
The InChIKey is RUZFBWVINFTPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O3/c1-4-7-10-13-16-19-22-25-28-31-37-43-40-35-34-36-41(44-38-32-29-26-23-20-17-14-11-8-5-2)42(40)45-39-33-30-27-24-21-18-15-12-9-6-3/h34-36H,4-33,37-39H2,1-3H3.
What are the key properties of 1,2,3-tridodecoxybenzene?
1,2,3-tridodecoxybenzene has a molecular weight of 631.08 g/mol, XLogP of 14.59, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tridodecoxybenzene is sourced from PubChem (CID 11308140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).