1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate

C25H46O4 — CID 98506341

IUPAC1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC[C@@H]1CCCO1)CC[C@@H]1CCCO1
InChIInChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-15-25(26)29-24(18-16-22-13-11-20-27-22)19-17-23-14-12-21-28-23/h22-24H,2-21H2,1H3/t22-,23-/m0/s1
InChIKeyUPNARAPJXYOZGZ-GOTSBHOMSA-N
MW410.64 g/mol
LogP6.74
Rot. Bonds17

About 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate

1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate (PubChem CID 98506341) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate.

Molecular Properties

Compound Name1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate
PubChem CID98506341
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC[C@@H]1CCCO1)CC[C@@H]1CCCO1
InChIInChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-15-25(26)29-24(18-16-22-13-11-20-27-22)19-17-23-14-12-21-28-23/h22-24H,2-21H2,1H3/t22-,23-/m0/s1
InChIKeyUPNARAPJXYOZGZ-GOTSBHOMSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.74
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

3-[(2R)-oxolan-2-yl]propyl nonanoate
CID 98549345
3-[(2S)-oxolan-2-yl]propyl octanoate
CID 98092335
1-(oxolan-2-yl)undecan-4-one
CID 114976697
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
nonan-5-yl octanoate
CID 175395766
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate?
The IUPAC name of 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate (CID 98506341) is 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate.
What is the SMILES notation for 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate?
The canonical SMILES for 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate is CCCCCCCCCCCC(=O)OC(CC[C@@H]1CCCO1)CC[C@@H]1CCCO1.
What is the InChIKey of 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate?
The InChIKey is UPNARAPJXYOZGZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-15-25(26)29-24(18-16-22-13-11-20-27-22)19-17-23-14-12-21-28-23/h22-24H,2-21H2,1H3/t22-,23-/m0/s1.
What are the key properties of 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate?
1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate has a molecular weight of 410.64 g/mol, XLogP of 6.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate is sourced from PubChem (CID 98506341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).