1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate

C36H52O6 — CID 91394144

IUPAC1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C14H22O2.C12H16O3.C10H14O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-9(2)10-5-7-11(8-6-10)15-12(13)14-3;1-3-8(2)9-4-6-10(11)7-5-9/h7-12H,5-6H2,1-4H3;5-9H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyIRSMXNBOPQREGI-UHFFFAOYSA-N
MW580.81 g/mol
LogP10.21
Rot. Bonds11

About 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate (PubChem CID 91394144) has the molecular formula C36H52O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
PubChem CID91394144
Molecular FormulaC36H52O6
Molecular Weight580.81 g/mol
Exact Mass580.38
IUPAC Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C14H22O2.C12H16O3.C10H14O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-9(2)10-5-7-11(8-6-10)15-12(13)14-3;1-3-8(2)9-4-6-10(11)7-5-9/h7-12H,5-6H2,1-4H3;5-9H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyIRSMXNBOPQREGI-UHFFFAOYSA-N
XLogP10.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 123881424
1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
CID 91131838
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
CID 123587684
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate?
The IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate (CID 91394144) is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate.
What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate?
The canonical SMILES for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate?
The InChIKey is IRSMXNBOPQREGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C12H16O3.C10H14O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-9(2)10-5-7-11(8-6-10)15-12(13)14-3;1-3-8(2)9-4-6-10(11)7-5-9/h7-12H,5-6H2,1-4H3;5-9H,4H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate?
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate has a molecular weight of 580.81 g/mol, XLogP of 10.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate is sourced from PubChem (CID 91394144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).