1,3-dihexadecoxybenzene

C38H70O2 — CID 12686834

IUPAC1,3-dihexadecoxybenzene
SMILESCCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C38H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-39-37-32-31-33-38(36-37)40-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36H,3-30,34-35H2,1-2H3
InChIKeyPYVQVXAHRXYYFC-UHFFFAOYSA-N
MW558.98 g/mol
LogP13.41
Rot. Bonds32

About 1,3-dihexadecoxybenzene

1,3-dihexadecoxybenzene (PubChem CID 12686834) has the molecular formula C38H70O2 and a molecular weight of 558.98 g/mol. Its IUPAC name is 1,3-dihexadecoxybenzene.

Molecular Properties

Compound Name1,3-dihexadecoxybenzene
PubChem CID12686834
Molecular FormulaC38H70O2
Molecular Weight558.98 g/mol
Exact Mass558.54
IUPAC Name1,3-dihexadecoxybenzene
SMILESCCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C38H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-39-37-32-31-33-38(36-37)40-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36H,3-30,34-35H2,1-2H3
InChIKeyPYVQVXAHRXYYFC-UHFFFAOYSA-N
XLogP13.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822
1-octoxy-3-prop-2-enoxybenzene
CID 14202237
3-dodecoxyphenol
CID 15719132
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
sodium 3-octoxyphenolate
CID 159078373
1-(5,5-dimethoxypentoxy)-3-hexoxybenzene
CID 68744497
pentoxybenzene;undecane
CID 174778179
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexadecoxybenzene?
The IUPAC name of 1,3-dihexadecoxybenzene (CID 12686834) is 1,3-dihexadecoxybenzene.
What is the SMILES notation for 1,3-dihexadecoxybenzene?
The canonical SMILES for 1,3-dihexadecoxybenzene is CCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1,3-dihexadecoxybenzene?
The InChIKey is PYVQVXAHRXYYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-39-37-32-31-33-38(36-37)40-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36H,3-30,34-35H2,1-2H3.
What are the key properties of 1,3-dihexadecoxybenzene?
1,3-dihexadecoxybenzene has a molecular weight of 558.98 g/mol, XLogP of 13.41, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexadecoxybenzene is sourced from PubChem (CID 12686834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).