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

C17H30O5 — CID 91695874

IUPAC1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCC1CCCO1
InChIInChI=1S/C17H30O5/c1-2-3-4-5-6-12-21-16(18)10-7-11-17(19)22-14-15-9-8-13-20-15/h15H,2-14H2,1H3
InChIKeyDKXPATBYXYMLAF-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.39
Rot. Bonds12

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

1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate (PubChem CID 91695874) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
PubChem CID91695874
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCC1CCCO1
InChIInChI=1S/C17H30O5/c1-2-3-4-5-6-12-21-16(18)10-7-11-17(19)22-14-15-9-8-13-20-15/h15H,2-14H2,1H3
InChIKeyDKXPATBYXYMLAF-UHFFFAOYSA-N
XLogP3.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.39
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-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695857
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-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate (CID 91695874) is 1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCC1CCCO1.
What is the InChIKey of 1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate?
The InChIKey is DKXPATBYXYMLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-2-3-4-5-6-12-21-16(18)10-7-11-17(19)22-14-15-9-8-13-20-15/h15H,2-14H2,1H3.
What are the key properties of 1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate?
1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate is sourced from PubChem (CID 91695874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).