[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

C22H34O5 — CID 142724577

IUPAC[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCCCCCCOc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C22H34O5/c1-6-7-8-9-12-25-18-10-11-19(26-21(23)13-16(2)3)20(15-18)27-22(24)14-17(4)5/h10-11,15-17H,6-9,12-14H2,1-5H3
InChIKeyXRDGXYFWKJHXJJ-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.55
Rot. Bonds12

About [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (PubChem CID 142724577) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
PubChem CID142724577
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCCCCCCOc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C22H34O5/c1-6-7-8-9-12-25-18-10-11-19(26-21(23)13-16(2)3)20(15-18)27-22(24)14-17(4)5/h10-11,15-17H,6-9,12-14H2,1-5H3
InChIKeyXRDGXYFWKJHXJJ-UHFFFAOYSA-N
XLogP5.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90032600
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
nonyl 3-methylbutanoate
CID 5463914
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2,5-didodecoxybenzoic acid
CID 168826367
(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518

Frequently Asked Questions

What is the IUPAC name of [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The IUPAC name of [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (CID 142724577) is [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.
What is the SMILES notation for [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The canonical SMILES for [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is CCCCCCOc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1.
What is the InChIKey of [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The InChIKey is XRDGXYFWKJHXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-6-7-8-9-12-25-18-10-11-19(26-21(23)13-16(2)3)20(15-18)27-22(24)14-17(4)5/h10-11,15-17H,6-9,12-14H2,1-5H3.
What are the key properties of [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate has a molecular weight of 378.51 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is sourced from PubChem (CID 142724577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).