(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate

C18H28O3 — CID 59344671

IUPAC(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
SMILESCC(C)OCCCCCC(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C18H28O3/c1-14(2)16-9-11-17(12-10-16)21-18(19)8-6-5-7-13-20-15(3)4/h9-12,14-15H,5-8,13H2,1-4H3
InChIKeyROLUEDFIPUQPHM-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.70
Rot. Bonds9

About (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate

(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate (PubChem CID 59344671) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
PubChem CID59344671
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
SMILESCC(C)OCCCCCC(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C18H28O3/c1-14(2)16-9-11-17(12-10-16)21-18(19)8-6-5-7-13-20-15(3)4/h9-12,14-15H,5-8,13H2,1-4H3
InChIKeyROLUEDFIPUQPHM-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
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

1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate
CID 174271350
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730
bis(4-methoxyphenyl) octanedioate
CID 89115465
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91715583
[4-(2-amino-1-hydroxyethyl)phenyl] decanoate
CID 121284555
bis(4-methylphenyl) hexanedioate
CID 521615
(4-aminophenyl) hexadecanoate
CID 12781238
[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
CID 20730702

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate?
The IUPAC name of (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate (CID 59344671) is (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate?
The canonical SMILES for (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate is CC(C)OCCCCCC(=O)Oc1ccc(C(C)C)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate?
The InChIKey is ROLUEDFIPUQPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-14(2)16-9-11-17(12-10-16)21-18(19)8-6-5-7-13-20-15(3)4/h9-12,14-15H,5-8,13H2,1-4H3.
What are the key properties of (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate?
(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate has a molecular weight of 292.42 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate is sourced from PubChem (CID 59344671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).