(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate

C35H62O3 — CID 175545042

IUPAC(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)C(=O)Oc1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/C35H62O3/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(4)35(37)38-33-28-31(26-9-6-2)34(36)32(29-33)27-10-7-3/h28-30,36H,5-27H2,1-4H3
InChIKeyCLYUYEJYEZSLSI-UHFFFAOYSA-N
MW530.88 g/mol
LogP11.27
Rot. Bonds25

About (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate

(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate (PubChem CID 175545042) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate.

Molecular Properties

Compound Name(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate
PubChem CID175545042
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Name(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)C(=O)Oc1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/C35H62O3/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(4)35(37)38-33-28-31(26-9-6-2)34(36)32(29-33)27-10-7-3/h28-30,36H,5-27H2,1-4H3
InChIKeyCLYUYEJYEZSLSI-UHFFFAOYSA-N
XLogP11.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
CID 177246649
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate
CID 177246749
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide
CID 141394776
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate?
The IUPAC name of (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate (CID 175545042) is (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate.
What is the SMILES notation for (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate?
The canonical SMILES for (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate is CCCCCCCCCCCCCCCCCCC(C)C(=O)Oc1cc(CCCC)c(O)c(CCCC)c1.
What is the InChIKey of (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate?
The InChIKey is CLYUYEJYEZSLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(4)35(37)38-33-28-31(26-9-6-2)34(36)32(29-33)27-10-7-3/h28-30,36H,5-27H2,1-4H3.
What are the key properties of (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate?
(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate has a molecular weight of 530.88 g/mol, XLogP of 11.27, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate is sourced from PubChem (CID 175545042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).