[2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate

C26H41ClO4 — CID 98048560

IUPAC[2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate
SMILESCCCCCCCCCCCC[C@@H](Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Cl
InChIInChI=1S/C26H41ClO4/c1-6-7-8-9-10-11-12-13-14-15-16-24(25(27)29)31-21-17-18-23(30-20(2)28)22(19-21)26(3,4)5/h17-19,24H,6-16H2,1-5H3/t24-/m1/s1
InChIKeyCIKIBKBOYUJPFA-XMMPIXPASA-N
MW453.06 g/mol
LogP7.73
Rot. Bonds15

About [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate

[2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate (PubChem CID 98048560) has the molecular formula C26H41ClO4 and a molecular weight of 453.06 g/mol. Its IUPAC name is [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate
PubChem CID98048560
Molecular FormulaC26H41ClO4
Molecular Weight453.06 g/mol
Exact Mass452.27
IUPAC Name[2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate
SMILESCCCCCCCCCCCC[C@@H](Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Cl
InChIInChI=1S/C26H41ClO4/c1-6-7-8-9-10-11-12-13-14-15-16-24(25(27)29)31-21-17-18-23(30-20(2)28)22(19-21)26(3,4)5/h17-19,24H,6-16H2,1-5H3/t24-/m1/s1
InChIKeyCIKIBKBOYUJPFA-XMMPIXPASA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.06
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
CID 22976660
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
CID 19070378
4-(1-carboxydecoxy)benzoic acid
CID 23304106
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanoyl chloride
CID 4111218
ethyl 2-phenoxydecanoate
CID 101000092
8-methyl-2-phenoxynonanoyl chloride
CID 154350649
2-(4-chloro-3-fluorophenoxy)octanamide
CID 175719063
methyl 2-[4-(2-oxopropyl)phenoxy]octanoate
CID 139655960
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 20707474

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The IUPAC name of [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate (CID 98048560) is [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate.
What is the SMILES notation for [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The canonical SMILES for [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate is CCCCCCCCCCCC[C@@H](Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Cl.
What is the InChIKey of [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The InChIKey is CIKIBKBOYUJPFA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H41ClO4/c1-6-7-8-9-10-11-12-13-14-15-16-24(25(27)29)31-21-17-18-23(30-20(2)28)22(19-21)26(3,4)5/h17-19,24H,6-16H2,1-5H3/t24-/m1/s1.
What are the key properties of [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate?
[2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate has a molecular weight of 453.06 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate is sourced from PubChem (CID 98048560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).