1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene

C32H58O3 — CID 150583077

IUPAC1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccc(CCCC)cc1)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C32H58O3/c1-6-11-16-17-18-19-21-31(30-24-22-29(23-25-30)20-12-7-2)32(33-26-13-8-3,34-27-14-9-4)35-28-15-10-5/h22-25,31H,6-21,26-28H2,1-5H3
InChIKeyIOGHWFPFYCKSQM-UHFFFAOYSA-N
MW490.81 g/mol
LogP9.97
Rot. Bonds24

About 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene

1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene (PubChem CID 150583077) has the molecular formula C32H58O3 and a molecular weight of 490.81 g/mol. Its IUPAC name is 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene.

Molecular Properties

Compound Name1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene
PubChem CID150583077
Molecular FormulaC32H58O3
Molecular Weight490.81 g/mol
Exact Mass490.44
IUPAC Name1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccc(CCCC)cc1)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C32H58O3/c1-6-11-16-17-18-19-21-31(30-24-22-29(23-25-30)20-12-7-2)32(33-26-13-8-3,34-27-14-9-4)35-28-15-10-5/h22-25,31H,6-21,26-28H2,1-5H3
InChIKeyIOGHWFPFYCKSQM-UHFFFAOYSA-N
XLogP9.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene
CID 151553765
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene
CID 150605079
1-butyl-4-nonylbenzene
CID 59545302
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151815947
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151133876

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene?
The IUPAC name of 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene (CID 150583077) is 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene.
What is the SMILES notation for 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene?
The canonical SMILES for 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene is CCCCCCCCC(c1ccc(CCCC)cc1)C(OCCCC)(OCCCC)OCCCC.
What is the InChIKey of 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene?
The InChIKey is IOGHWFPFYCKSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O3/c1-6-11-16-17-18-19-21-31(30-24-22-29(23-25-30)20-12-7-2)32(33-26-13-8-3,34-27-14-9-4)35-28-15-10-5/h22-25,31H,6-21,26-28H2,1-5H3.
What are the key properties of 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene?
1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene has a molecular weight of 490.81 g/mol, XLogP of 9.97, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene is sourced from PubChem (CID 150583077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).