(2,6-ditert-butylphenyl) octadecanoate

C32H56O2 — CID 174610698

IUPAC(2,6-ditert-butylphenyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C32H56O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29(33)34-30-27(31(2,3)4)24-23-25-28(30)32(5,6)7/h23-25H,8-22,26H2,1-7H3
InChIKeyZLMBJFUWBSFLKT-UHFFFAOYSA-N
MW472.80 g/mol
LogP10.45
Rot. Bonds17

About (2,6-ditert-butylphenyl) octadecanoate

(2,6-ditert-butylphenyl) octadecanoate (PubChem CID 174610698) has the molecular formula C32H56O2 and a molecular weight of 472.80 g/mol. Its IUPAC name is (2,6-ditert-butylphenyl) octadecanoate.

Molecular Properties

Compound Name(2,6-ditert-butylphenyl) octadecanoate
PubChem CID174610698
Molecular FormulaC32H56O2
Molecular Weight472.80 g/mol
Exact Mass472.43
IUPAC Name(2,6-ditert-butylphenyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C32H56O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29(33)34-30-27(31(2,3)4)24-23-25-28(30)32(5,6)7/h23-25H,8-22,26H2,1-7H3
InChIKeyZLMBJFUWBSFLKT-UHFFFAOYSA-N
XLogP10.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate
CID 91708960
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butylphenyl) octadecanoate?
The IUPAC name of (2,6-ditert-butylphenyl) octadecanoate (CID 174610698) is (2,6-ditert-butylphenyl) octadecanoate.
What is the SMILES notation for (2,6-ditert-butylphenyl) octadecanoate?
The canonical SMILES for (2,6-ditert-butylphenyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butylphenyl) octadecanoate?
The InChIKey is ZLMBJFUWBSFLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29(33)34-30-27(31(2,3)4)24-23-25-28(30)32(5,6)7/h23-25H,8-22,26H2,1-7H3.
What are the key properties of (2,6-ditert-butylphenyl) octadecanoate?
(2,6-ditert-butylphenyl) octadecanoate has a molecular weight of 472.80 g/mol, XLogP of 10.45, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butylphenyl) octadecanoate is sourced from PubChem (CID 174610698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).