(3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate

C18H28O3 — CID 67855209

IUPAC(3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate
SMILESCCCCCC(=O)OC(C)(Oc1ccccc1)C(C)(C)C
InChIInChI=1S/C18H28O3/c1-6-7-9-14-16(19)21-18(5,17(2,3)4)20-15-12-10-8-11-13-15/h8,10-13H,6-7,9,14H2,1-5H3
InChIKeyHLIZRLRQGGOMLM-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.95
Rot. Bonds7

About (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate

(3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate (PubChem CID 67855209) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate
PubChem CID67855209
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate
SMILESCCCCCC(=O)OC(C)(Oc1ccccc1)C(C)(C)C
InChIInChI=1S/C18H28O3/c1-6-7-9-14-16(19)21-18(5,17(2,3)4)20-15-12-10-8-11-13-15/h8,10-13H,6-7,9,14H2,1-5H3
InChIKeyHLIZRLRQGGOMLM-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
trityl hexadecanoate
CID 142645574
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
2-phenoxyethyl undecanoate
CID 54508523
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyheptan-2-yl carbamate
CID 70560200
2-pentyl-2-phenoxyheptanoic acid
CID 150989456

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate?
The IUPAC name of (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate (CID 67855209) is (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate.
What is the SMILES notation for (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate?
The canonical SMILES for (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate is CCCCCC(=O)OC(C)(Oc1ccccc1)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate?
The InChIKey is HLIZRLRQGGOMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-7-9-14-16(19)21-18(5,17(2,3)4)20-15-12-10-8-11-13-15/h8,10-13H,6-7,9,14H2,1-5H3.
What are the key properties of (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate?
(3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate has a molecular weight of 292.42 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-phenoxybutan-2-yl) hexanoate is sourced from PubChem (CID 67855209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).