(4-butoxy-2-hexanoyloxyphenyl) hexanoate

C22H34O5 — CID 90031614

IUPAC(4-butoxy-2-hexanoyloxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc(OCCCC)cc1OC(=O)CCCCC
InChIInChI=1S/C22H34O5/c1-4-7-10-12-21(23)26-19-15-14-18(25-16-9-6-3)17-20(19)27-22(24)13-11-8-5-2/h14-15,17H,4-13,16H2,1-3H3
InChIKeyCBXGYDPMWIMHFS-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.84
Rot. Bonds14

About (4-butoxy-2-hexanoyloxyphenyl) hexanoate

(4-butoxy-2-hexanoyloxyphenyl) hexanoate (PubChem CID 90031614) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (4-butoxy-2-hexanoyloxyphenyl) hexanoate.

Molecular Properties

Compound Name(4-butoxy-2-hexanoyloxyphenyl) hexanoate
PubChem CID90031614
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(4-butoxy-2-hexanoyloxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc(OCCCC)cc1OC(=O)CCCCC
InChIInChI=1S/C22H34O5/c1-4-7-10-12-21(23)26-19-15-14-18(25-16-9-6-3)17-20(19)27-22(24)13-11-8-5-2/h14-15,17H,4-13,16H2,1-3H3
InChIKeyCBXGYDPMWIMHFS-UHFFFAOYSA-N
XLogP5.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.84
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-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 142724577
(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
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2-hexanoyloxyphenyl) hexanoate?
The IUPAC name of (4-butoxy-2-hexanoyloxyphenyl) hexanoate (CID 90031614) is (4-butoxy-2-hexanoyloxyphenyl) hexanoate.
What is the SMILES notation for (4-butoxy-2-hexanoyloxyphenyl) hexanoate?
The canonical SMILES for (4-butoxy-2-hexanoyloxyphenyl) hexanoate is CCCCCC(=O)Oc1ccc(OCCCC)cc1OC(=O)CCCCC.
What is the InChIKey of (4-butoxy-2-hexanoyloxyphenyl) hexanoate?
The InChIKey is CBXGYDPMWIMHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-4-7-10-12-21(23)26-19-15-14-18(25-16-9-6-3)17-20(19)27-22(24)13-11-8-5-2/h14-15,17H,4-13,16H2,1-3H3.
What are the key properties of (4-butoxy-2-hexanoyloxyphenyl) hexanoate?
(4-butoxy-2-hexanoyloxyphenyl) hexanoate has a molecular weight of 378.51 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2-hexanoyloxyphenyl) hexanoate is sourced from PubChem (CID 90031614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).