2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid

C34H60O7P2 — CID 88706439

IUPAC2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid
SMILESCCCCCCOc1ccc(CCCCCC)c(C)c1C(C)(C)C.Cc1ccc(OP(O)O)c(C(C)(C)C)c1.OP(O)O
InChIInChI=1S/C23H40O.C11H17O3P.H3O3P/c1-7-9-11-13-15-20-16-17-21(24-18-14-12-10-8-2)22(19(20)3)23(4,5)6;1-8-5-6-10(14-15(12)13)9(7-8)11(2,3)4;1-4(2)3/h16-17H,7-15,18H2,1-6H3;5-7,12-13H,1-4H3;1-3H
InChIKeyWCAYNRMEIBIXCH-UHFFFAOYSA-N
MW642.80 g/mol
LogP9.45
Rot. Bonds13

About 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid

2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid (PubChem CID 88706439) has the molecular formula C34H60O7P2 and a molecular weight of 642.80 g/mol. Its IUPAC name is 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid.

Molecular Properties

Compound Name2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid
PubChem CID88706439
Molecular FormulaC34H60O7P2
Molecular Weight642.80 g/mol
Exact Mass642.38
IUPAC Name2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid
SMILESCCCCCCOc1ccc(CCCCCC)c(C)c1C(C)(C)C.Cc1ccc(OP(O)O)c(C(C)(C)C)c1.OP(O)O
InChIInChI=1S/C23H40O.C11H17O3P.H3O3P/c1-7-9-11-13-15-20-16-17-21(24-18-14-12-10-8-2)22(19(20)3)23(4,5)6;1-8-5-6-10(14-15(12)13)9(7-8)11(2,3)4;1-4(2)3/h16-17H,7-15,18H2,1-6H3;5-7,12-13H,1-4H3;1-3H
InChIKeyWCAYNRMEIBIXCH-UHFFFAOYSA-N
XLogP9.45
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-4-methylphenyl) dihydrogen phosphite;tris(2-nonylphenyl) phosphite
CID 160501939
(2-tert-butyl-4-methylphenyl) dihydrogen phosphite
CID 19741799
3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid
CID 66925919
(2,5-ditert-butyl-4-octylphenyl) dihydrogen phosphite
CID 150612862
phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)
CID 172726216
(2,3,4-tripentylphenyl) dihydrogen phosphite
CID 141324371
butyl-[4-(2-tert-butyl-4-methylphenoxy)butyl]azanium
CID 2262501
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite
CID 175414345
3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
CID 29016016
5-methyl-2-nonoxybenzoic acid
CID 63463067
1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
CID 2263098

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid?
The IUPAC name of 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid (CID 88706439) is 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid.
What is the SMILES notation for 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid?
The canonical SMILES for 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid is CCCCCCOc1ccc(CCCCCC)c(C)c1C(C)(C)C.Cc1ccc(OP(O)O)c(C(C)(C)C)c1.OP(O)O.
What is the InChIKey of 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid?
The InChIKey is WCAYNRMEIBIXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O.C11H17O3P.H3O3P/c1-7-9-11-13-15-20-16-17-21(24-18-14-12-10-8-2)22(19(20)3)23(4,5)6;1-8-5-6-10(14-15(12)13)9(7-8)11(2,3)4;1-4(2)3/h16-17H,7-15,18H2,1-6H3;5-7,12-13H,1-4H3;1-3H.
What are the key properties of 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid?
2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid has a molecular weight of 642.80 g/mol, XLogP of 9.45, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-hexoxy-4-hexyl-3-methylbenzene;(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;phosphorous acid is sourced from PubChem (CID 88706439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).