1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate

C22H40O5 — CID 91695815

IUPAC1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C22H40O5/c1-2-3-4-9-12-17-26-21(23)15-10-7-5-6-8-11-16-22(24)27-19-20-14-13-18-25-20/h20H,2-19H2,1H3
InChIKeyGSNMVRAKNCUOGL-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.34
Rot. Bonds17

About 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate

1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate (PubChem CID 91695815) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate
PubChem CID91695815
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C22H40O5/c1-2-3-4-9-12-17-26-21(23)15-10-7-5-6-8-11-16-22(24)27-19-20-14-13-18-25-20/h20H,2-19H2,1H3
InChIKeyGSNMVRAKNCUOGL-UHFFFAOYSA-N
XLogP5.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl Myristate
CID 8042
Tricaprylin
CID 10850
Isopropyl Palmitate
CID 8907
Tricaprin
CID 69310
Sorbitan monooctadecanoate
CID 16218600
Tripalmitin
CID 11147
Trilaurin
CID 10851
Tristearin
CID 11146
Triheptanoin
CID 69286
Glyceryl Tribehenate
CID 62726
Glycol Distearate
CID 61174
Trimyristin
CID 11148

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The IUPAC name of 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate (CID 91695815) is 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1.
What is the InChIKey of 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The InChIKey is GSNMVRAKNCUOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-2-3-4-9-12-17-26-21(23)15-10-7-5-6-8-11-16-22(24)27-19-20-14-13-18-25-20/h20H,2-19H2,1H3.
What are the key properties of 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate?
1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate has a molecular weight of 384.56 g/mol, XLogP of 5.34, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 10-O-(oxolan-2-ylmethyl) decanedioate is sourced from PubChem (CID 91695815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).