6-(4-hexylphenoxy)hexyl 2-methylbutanoate

C23H38O3 — CID 59705797

IUPAC6-(4-hexylphenoxy)hexyl 2-methylbutanoate
SMILESCCCCCCc1ccc(OCCCCCCOC(=O)C(C)CC)cc1
InChIInChI=1S/C23H38O3/c1-4-6-7-10-13-21-14-16-22(17-15-21)25-18-11-8-9-12-19-26-23(24)20(3)5-2/h14-17,20H,4-13,18-19H2,1-3H3
InChIKeyIUIHWNKBQUPLNZ-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.34
Rot. Bonds15

About 6-(4-hexylphenoxy)hexyl 2-methylbutanoate

6-(4-hexylphenoxy)hexyl 2-methylbutanoate (PubChem CID 59705797) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 6-(4-hexylphenoxy)hexyl 2-methylbutanoate.

Molecular Properties

Compound Name6-(4-hexylphenoxy)hexyl 2-methylbutanoate
PubChem CID59705797
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name6-(4-hexylphenoxy)hexyl 2-methylbutanoate
SMILESCCCCCCc1ccc(OCCCCCCOC(=O)C(C)CC)cc1
InChIInChI=1S/C23H38O3/c1-4-6-7-10-13-21-14-16-22(17-15-21)25-18-11-8-9-12-19-26-23(24)20(3)5-2/h14-17,20H,4-13,18-19H2,1-3H3
InChIKeyIUIHWNKBQUPLNZ-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-pentylbenzene
CID 54277450
2-(4-nonylphenoxy)propyl (2S)-2-methylbutanoate
CID 91555651
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
(4-decylphenyl) heptyl carbonate
CID 118690290
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404

Frequently Asked Questions

What is the IUPAC name of 6-(4-hexylphenoxy)hexyl 2-methylbutanoate?
The IUPAC name of 6-(4-hexylphenoxy)hexyl 2-methylbutanoate (CID 59705797) is 6-(4-hexylphenoxy)hexyl 2-methylbutanoate.
What is the SMILES notation for 6-(4-hexylphenoxy)hexyl 2-methylbutanoate?
The canonical SMILES for 6-(4-hexylphenoxy)hexyl 2-methylbutanoate is CCCCCCc1ccc(OCCCCCCOC(=O)C(C)CC)cc1.
What is the InChIKey of 6-(4-hexylphenoxy)hexyl 2-methylbutanoate?
The InChIKey is IUIHWNKBQUPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-4-6-7-10-13-21-14-16-22(17-15-21)25-18-11-8-9-12-19-26-23(24)20(3)5-2/h14-17,20H,4-13,18-19H2,1-3H3.
What are the key properties of 6-(4-hexylphenoxy)hexyl 2-methylbutanoate?
6-(4-hexylphenoxy)hexyl 2-methylbutanoate has a molecular weight of 362.55 g/mol, XLogP of 6.34, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hexylphenoxy)hexyl 2-methylbutanoate is sourced from PubChem (CID 59705797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).