1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate

C19H36O4 — CID 91707800

IUPAC1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)OC(CCC)CCC
InChIInChI=1S/C19H36O4/c1-5-8-9-13-16(4)22-18(20)14-10-15-19(21)23-17(11-6-2)12-7-3/h16-17H,5-15H2,1-4H3
InChIKeyBGAXJQVPMNFLHS-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.18
Rot. Bonds14

About 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate

1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate (PubChem CID 91707800) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate.

Molecular Properties

Compound Name1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
PubChem CID91707800
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)OC(CCC)CCC
InChIInChI=1S/C19H36O4/c1-5-8-9-13-16(4)22-18(20)14-10-15-19(21)23-17(11-6-2)12-7-3/h16-17H,5-15H2,1-4H3
InChIKeyBGAXJQVPMNFLHS-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-decan-2-yl 4-O-heptan-4-yl butanedioate
CID 91702293
dioctan-2-yl pentanedioate
CID 71404705
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
heptadecan-2-yl tetradecanoate
CID 54293612
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
heptan-2-yl 5-chloro-5-oxopentanoate
CID 91714634
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362

Frequently Asked Questions

What is the IUPAC name of 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate?
The IUPAC name of 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate (CID 91707800) is 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate.
What is the SMILES notation for 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate?
The canonical SMILES for 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate is CCCCCC(C)OC(=O)CCCC(=O)OC(CCC)CCC.
What is the InChIKey of 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate?
The InChIKey is BGAXJQVPMNFLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-8-9-13-16(4)22-18(20)14-10-15-19(21)23-17(11-6-2)12-7-3/h16-17H,5-15H2,1-4H3.
What are the key properties of 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate?
1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate is sourced from PubChem (CID 91707800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).