(3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate

C35H62O4 — CID 123657460

IUPAC(3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate
SMILESCCC(C)(CC(C)(C)CCC(C)(C)C(CC(C)(C)C)c1ccc(O)cc1)C(=O)OC(CC(C)(C)C)OC(C)C
InChIInChI=1S/C35H62O4/c1-15-35(14,30(37)39-29(38-25(2)3)23-32(7,8)9)24-33(10,11)20-21-34(12,13)28(22-31(4,5)6)26-16-18-27(36)19-17-26/h16-19,25,28-29,36H,15,20-24H2,1-14H3
InChIKeySQTBPRSUZVAPED-UHFFFAOYSA-N
MW546.88 g/mol
LogP10.28
Rot. Bonds14

About (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate

(3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate (PubChem CID 123657460) has the molecular formula C35H62O4 and a molecular weight of 546.88 g/mol. Its IUPAC name is (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate.

Molecular Properties

Compound Name(3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate
PubChem CID123657460
Molecular FormulaC35H62O4
Molecular Weight546.88 g/mol
Exact Mass546.46
IUPAC Name(3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate
SMILESCCC(C)(CC(C)(C)CCC(C)(C)C(CC(C)(C)C)c1ccc(O)cc1)C(=O)OC(CC(C)(C)C)OC(C)C
InChIInChI=1S/C35H62O4/c1-15-35(14,30(37)39-29(38-25(2)3)23-32(7,8)9)24-33(10,11)20-21-34(12,13)28(22-31(4,5)6)26-16-18-27(36)19-17-26/h16-19,25,28-29,36H,15,20-24H2,1-14H3
InChIKeySQTBPRSUZVAPED-UHFFFAOYSA-N
XLogP10.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate
CID 123886025
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate
CID 90336510
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol
CID 118446404
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate
CID 89249779
4-(3,6,6-trimethyloctan-4-yl)phenol
CID 123661034
N,N-bis(2-hydroxyethyl)-4-(2,2,5,5-tetramethylheptan-4-yl)benzamide
CID 174314090
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
CID 129110303
4-[1-(4-hydroxyphenyl)-3,3-dimethylbutyl]phenol
CID 147387677
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate?
The IUPAC name of (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate (CID 123657460) is (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate.
What is the SMILES notation for (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate?
The canonical SMILES for (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate is CCC(C)(CC(C)(C)CCC(C)(C)C(CC(C)(C)C)c1ccc(O)cc1)C(=O)OC(CC(C)(C)C)OC(C)C.
What is the InChIKey of (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate?
The InChIKey is SQTBPRSUZVAPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O4/c1-15-35(14,30(37)39-29(38-25(2)3)23-32(7,8)9)24-33(10,11)20-21-34(12,13)28(22-31(4,5)6)26-16-18-27(36)19-17-26/h16-19,25,28-29,36H,15,20-24H2,1-14H3.
What are the key properties of (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate?
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate has a molecular weight of 546.88 g/mol, XLogP of 10.28, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate is sourced from PubChem (CID 123657460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).