2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one

C16H28O5 — CID 44510979

IUPAC2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCC1OC(=O)CCC(O)C=CC(O)C1O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3
InChIKeyNGMQJZCKXKTQID-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.69
Rot. Bonds6

About 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one

2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 44510979) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID44510979
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCC1OC(=O)CCC(O)C=CC(O)C1O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3
InChIKeyNGMQJZCKXKTQID-UHFFFAOYSA-N
XLogP1.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5283468
Monolinolein
CID 6436630
2-Oleoylglycerol
CID 5319879
Glyceryl Ricinoleate
CID 6433266
1-Linolenoylglycerol
CID 5367328
2-Linoleoylglycerol
CID 5365676
1-Monolinolein
CID 5283469
2-Monolinolenin
CID 11674746
(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate
CID 12178130
2-Hydroxyethyl ricinoleate
CID 5354357
1-Monopalmitolein
CID 9883914
9,10,13-Trihydroxy-(E)-11-octadecenoic acid
CID 5282965

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 44510979) is 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one is CCCCCCCC1OC(=O)CCC(O)C=CC(O)C1O.
What is the InChIKey of 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is NGMQJZCKXKTQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3.
What are the key properties of 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one?
2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 300.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 44510979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).