1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate

C16H28O5 — CID 91695857

IUPAC1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCC1CCCO1
InChIInChI=1S/C16H28O5/c1-2-3-4-5-11-20-15(17)9-6-10-16(18)21-13-14-8-7-12-19-14/h14H,2-13H2,1H3
InChIKeyBJAANRCRIWFPRT-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.00
Rot. Bonds11

About 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate

1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate (PubChem CID 91695857) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate.

Molecular Properties

Compound Name1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
PubChem CID91695857
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCC1CCCO1
InChIInChI=1S/C16H28O5/c1-2-3-4-5-11-20-15(17)9-6-10-16(18)21-13-14-8-7-12-19-14/h14H,2-13H2,1H3
InChIKeyBJAANRCRIWFPRT-UHFFFAOYSA-N
XLogP3.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.00
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

1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695874
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
3-[(2R)-oxolan-2-yl]propyl nonanoate
CID 98549345
3-[(2S)-oxolan-2-yl]propyl octanoate
CID 98092335
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
hexyl oxan-2-ylmethyl carbonate
CID 67045710
propyl 4-(oxan-2-yl)butanoate
CID 142409064
1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 6421096
2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 6421095
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate?
The IUPAC name of 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate (CID 91695857) is 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate.
What is the SMILES notation for 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate?
The canonical SMILES for 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate is CCCCCCOC(=O)CCCC(=O)OCC1CCCO1.
What is the InChIKey of 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate?
The InChIKey is BJAANRCRIWFPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-11-20-15(17)9-6-10-16(18)21-13-14-8-7-12-19-14/h14H,2-13H2,1H3.
What are the key properties of 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate?
1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate has a molecular weight of 300.40 g/mol, XLogP of 3.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate is sourced from PubChem (CID 91695857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).