1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite

C24H45O3P — CID 158558056

IUPAC1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite
SMILESCCCCCCCCCCOP(O)O.CCCCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H22.C10H23O3P/c1-5-6-8-12-9-7-10-13(11-12)14(2,3)4;1-2-3-4-5-6-7-8-9-10-13-14(11)12/h7,9-11H,5-6,8H2,1-4H3;11-12H,2-10H2,1H3
InChIKeyHQNMRRMYZNMQRB-UHFFFAOYSA-N
MW412.60 g/mol
LogP7.68
Rot. Bonds13

About 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite

1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite (PubChem CID 158558056) has the molecular formula C24H45O3P and a molecular weight of 412.60 g/mol. Its IUPAC name is 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite.

Molecular Properties

Compound Name1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite
PubChem CID158558056
Molecular FormulaC24H45O3P
Molecular Weight412.60 g/mol
Exact Mass412.31
IUPAC Name1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite
SMILESCCCCCCCCCCOP(O)O.CCCCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H22.C10H23O3P/c1-5-6-8-12-9-7-10-13(11-12)14(2,3)4;1-2-3-4-5-6-7-8-9-10-13-14(11)12/h7,9-11H,5-6,8H2,1-4H3;11-12H,2-10H2,1H3
InChIKeyHQNMRRMYZNMQRB-UHFFFAOYSA-N
XLogP7.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
3-(3-tert-butylphenyl)propyl pentanoate
CID 118040230
dodecyl dihydrogen phosphite;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 67253735
azane;hexyl dihydrogen phosphite
CID 173357133
1,3-di(tetradecyl)benzene
CID 91053224
pentyl dihydrogen phosphite;zinc
CID 88839337
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
1-(3-tert-butylphenyl)hexan-2-ol
CID 71163599
3-tert-butylphenol;4-tetradecoxyphenol
CID 70365154
2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348197
2,2-bis(hydroxymethyl)propane-1,3-diol;tetradecyl dihydrogen phosphite
CID 175158559
2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite
CID 174889664

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite?
The IUPAC name of 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite (CID 158558056) is 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite.
What is the SMILES notation for 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite?
The canonical SMILES for 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite is CCCCCCCCCCOP(O)O.CCCCc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite?
The InChIKey is HQNMRRMYZNMQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C10H23O3P/c1-5-6-8-12-9-7-10-13(11-12)14(2,3)4;1-2-3-4-5-6-7-8-9-10-13-14(11)12/h7,9-11H,5-6,8H2,1-4H3;11-12H,2-10H2,1H3.
What are the key properties of 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite?
1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite has a molecular weight of 412.60 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite is sourced from PubChem (CID 158558056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).