octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate

C35H62O3 — CID 54485197

IUPACoctadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(O)(C(c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-38-32(36)35(37,34(5,6)7)31(33(2,3)4)30-27-24-23-25-28-30/h23-25,27-28,31,37H,8-22,26,29H2,1-7H3
InChIKeyXRUSMGGOEAYNOY-UHFFFAOYSA-N
MW530.88 g/mol
LogP10.40
Rot. Bonds20

About octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate

octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate (PubChem CID 54485197) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate.

Molecular Properties

Compound Nameoctadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate
PubChem CID54485197
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Nameoctadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(O)(C(c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-38-32(36)35(37,34(5,6)7)31(33(2,3)4)30-27-24-23-25-28-30/h23-25,27-28,31,37H,8-22,26,29H2,1-7H3
InChIKeyXRUSMGGOEAYNOY-UHFFFAOYSA-N
XLogP10.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dihexyl 2-phenylpropanedioate
CID 19931020
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
heptyl 1-phenylpropyl carbonate
CID 67180028
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 174975503
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
ethyl 2-heptoxy-2-phenylacetate
CID 106676796

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate?
The IUPAC name of octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate (CID 54485197) is octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate.
What is the SMILES notation for octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate?
The canonical SMILES for octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(O)(C(c1ccccc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate?
The InChIKey is XRUSMGGOEAYNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-38-32(36)35(37,34(5,6)7)31(33(2,3)4)30-27-24-23-25-28-30/h23-25,27-28,31,37H,8-22,26,29H2,1-7H3.
What are the key properties of octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate?
octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate has a molecular weight of 530.88 g/mol, XLogP of 10.40, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate is sourced from PubChem (CID 54485197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).