5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate

C19H28O4 — CID 91707193

IUPAC5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)Oc1ccccc1C
InChIInChI=1S/C19H28O4/c1-4-5-6-11-16(3)22-18(20)13-9-14-19(21)23-17-12-8-7-10-15(17)2/h7-8,10,12,16H,4-6,9,11,13-14H2,1-3H3
InChIKeyDXPIMRKPVNNTDR-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.58
Rot. Bonds10

About 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate

5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate (PubChem CID 91707193) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate.

Molecular Properties

Compound Name5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
PubChem CID91707193
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)Oc1ccccc1C
InChIInChI=1S/C19H28O4/c1-4-5-6-11-16(3)22-18(20)13-9-14-19(21)23-17-12-8-7-10-15(17)2/h7-8,10,12,16H,4-6,9,11,13-14H2,1-3H3
InChIKeyDXPIMRKPVNNTDR-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.58
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

1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
dioctan-2-yl pentanedioate
CID 71404705
1-O-(4-chloro-3-methylphenyl) 5-O-octan-2-yl pentanedioate
CID 91708015
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
octatriacontan-2-yl dodecanoate
CID 174214599
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052

Frequently Asked Questions

What is the IUPAC name of 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate?
The IUPAC name of 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate (CID 91707193) is 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate.
What is the SMILES notation for 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate?
The canonical SMILES for 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate is CCCCCC(C)OC(=O)CCCC(=O)Oc1ccccc1C.
What is the InChIKey of 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate?
The InChIKey is DXPIMRKPVNNTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-5-6-11-16(3)22-18(20)13-9-14-19(21)23-17-12-8-7-10-15(17)2/h7-8,10,12,16H,4-6,9,11,13-14H2,1-3H3.
What are the key properties of 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate?
5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate has a molecular weight of 320.43 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate is sourced from PubChem (CID 91707193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).