[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate

C24H30O4 — CID 7005058

IUPAC[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc([C@H](CC)[C@@H](CC)c2ccc(OC(=O)CC)cc2)cc1
InChIInChI=1S/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1
InChIKeyHZLYMVNJKHJFRO-VXKWHMMOSA-N
MW382.50 g/mol
LogP6.00
Rot. Bonds9

About [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate

[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate (PubChem CID 7005058) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
PubChem CID7005058
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc([C@H](CC)[C@@H](CC)c2ccc(OC(=O)CC)cc2)cc1
InChIInChI=1S/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1
InChIKeyHZLYMVNJKHJFRO-VXKWHMMOSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate?
The IUPAC name of [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate (CID 7005058) is [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate.
What is the SMILES notation for [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate?
The canonical SMILES for [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate is CCC(=O)Oc1ccc([C@H](CC)[C@@H](CC)c2ccc(OC(=O)CC)cc2)cc1.
What is the InChIKey of [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate?
The InChIKey is HZLYMVNJKHJFRO-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate?
[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate has a molecular weight of 382.50 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate is sourced from PubChem (CID 7005058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).