3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid

C27H51O4P — CID 66925919

IUPAC3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid
SMILESCCCCCCCCOc1ccc(C)c(CCCCCCCC)c1C(C)(C)C.OP(O)O
InChIInChI=1S/C27H48O.H3O3P/c1-7-9-11-13-15-17-19-24-23(3)20-21-25(26(24)27(4,5)6)28-22-18-16-14-12-10-8-2;1-4(2)3/h20-21H,7-19,22H2,1-6H3;1-3H
InChIKeyTXJRVVAFOWUEMY-UHFFFAOYSA-N
MW470.68 g/mol
LogP8.13
Rot. Bonds15

About 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid

3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid (PubChem CID 66925919) has the molecular formula C27H51O4P and a molecular weight of 470.68 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid
PubChem CID66925919
Molecular FormulaC27H51O4P
Molecular Weight470.68 g/mol
Exact Mass470.35
IUPAC Name3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid
SMILESCCCCCCCCOc1ccc(C)c(CCCCCCCC)c1C(C)(C)C.OP(O)O
InChIInChI=1S/C27H48O.H3O3P/c1-7-9-11-13-15-17-19-24-23(3)20-21-25(26(24)27(4,5)6)28-22-18-16-14-12-10-8-2;1-4(2)3/h20-21H,7-19,22H2,1-6H3;1-3H
InChIKeyTXJRVVAFOWUEMY-UHFFFAOYSA-N
XLogP8.13
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid
CID 88706439
2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite
CID 174889664
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
1,8-difluoro-2-hexoxy-7-methylphenanthrene
CID 20821878
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
butyl-(3-butyl-2-tert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphane
CID 68740938
3-tert-butyl-4-dodecoxy-2-phenoxybenzoic acid
CID 67942975
1-methyl-2-pentadecoxybenzene
CID 154641785
1-tert-butyl-2-heptoxybenzene
CID 64763672
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid?
The IUPAC name of 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid (CID 66925919) is 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid.
What is the SMILES notation for 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid?
The canonical SMILES for 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid is CCCCCCCCOc1ccc(C)c(CCCCCCCC)c1C(C)(C)C.OP(O)O.
What is the InChIKey of 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid?
The InChIKey is TXJRVVAFOWUEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O.H3O3P/c1-7-9-11-13-15-17-19-24-23(3)20-21-25(26(24)27(4,5)6)28-22-18-16-14-12-10-8-2;1-4(2)3/h20-21H,7-19,22H2,1-6H3;1-3H.
What are the key properties of 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid?
3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid has a molecular weight of 470.68 g/mol, XLogP of 8.13, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid is sourced from PubChem (CID 66925919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).