(4-hexanoyloxyphenyl) 6-methylheptanoate

C20H30O4 — CID 90025283

IUPAC(4-hexanoyloxyphenyl) 6-methylheptanoate
SMILESCCCCCC(=O)Oc1ccc(OC(=O)CCCCC(C)C)cc1
InChIInChI=1S/C20H30O4/c1-4-5-6-10-19(21)23-17-12-14-18(15-13-17)24-20(22)11-8-7-9-16(2)3/h12-16H,4-11H2,1-3H3
InChIKeyCZEYZCYRUFEFOM-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.29
Rot. Bonds11

About (4-hexanoyloxyphenyl) 6-methylheptanoate

(4-hexanoyloxyphenyl) 6-methylheptanoate (PubChem CID 90025283) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4-hexanoyloxyphenyl) 6-methylheptanoate.

Molecular Properties

Compound Name(4-hexanoyloxyphenyl) 6-methylheptanoate
PubChem CID90025283
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(4-hexanoyloxyphenyl) 6-methylheptanoate
SMILESCCCCCC(=O)Oc1ccc(OC(=O)CCCCC(C)C)cc1
InChIInChI=1S/C20H30O4/c1-4-5-6-10-19(21)23-17-12-14-18(15-13-17)24-20(22)11-8-7-9-16(2)3/h12-16H,4-11H2,1-3H3
InChIKeyCZEYZCYRUFEFOM-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
(4-aminophenyl) hexadecanoate
CID 12781238
(4-acetylphenyl) hexanoate
CID 12627444
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193

Frequently Asked Questions

What is the IUPAC name of (4-hexanoyloxyphenyl) 6-methylheptanoate?
The IUPAC name of (4-hexanoyloxyphenyl) 6-methylheptanoate (CID 90025283) is (4-hexanoyloxyphenyl) 6-methylheptanoate.
What is the SMILES notation for (4-hexanoyloxyphenyl) 6-methylheptanoate?
The canonical SMILES for (4-hexanoyloxyphenyl) 6-methylheptanoate is CCCCCC(=O)Oc1ccc(OC(=O)CCCCC(C)C)cc1.
What is the InChIKey of (4-hexanoyloxyphenyl) 6-methylheptanoate?
The InChIKey is CZEYZCYRUFEFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-5-6-10-19(21)23-17-12-14-18(15-13-17)24-20(22)11-8-7-9-16(2)3/h12-16H,4-11H2,1-3H3.
What are the key properties of (4-hexanoyloxyphenyl) 6-methylheptanoate?
(4-hexanoyloxyphenyl) 6-methylheptanoate has a molecular weight of 334.46 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexanoyloxyphenyl) 6-methylheptanoate is sourced from PubChem (CID 90025283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).