3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione

C18H30O4 — CID 86132989

IUPAC3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione
SMILESCCCCCCCC(O)=C1C(=O)CC(CCCCC)OC1=O
InChIInChI=1S/C18H30O4/c1-3-5-7-8-10-12-15(19)17-16(20)13-14(22-18(17)21)11-9-6-4-2/h14,19H,3-13H2,1-2H3
InChIKeyQBSJJOAODFGMQJ-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.62
Rot. Bonds10

About 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione

3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione (PubChem CID 86132989) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione.

Molecular Properties

Compound Name3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione
PubChem CID86132989
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione
SMILESCCCCCCCC(O)=C1C(=O)CC(CCCCC)OC1=O
InChIInChI=1S/C18H30O4/c1-3-5-7-8-10-12-15(19)17-16(20)13-14(22-18(17)21)11-9-6-4-2/h14,19H,3-13H2,1-2H3
InChIKeyQBSJJOAODFGMQJ-UHFFFAOYSA-N
XLogP4.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione?
The IUPAC name of 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione (CID 86132989) is 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione.
What is the SMILES notation for 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione?
The canonical SMILES for 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione is CCCCCCCC(O)=C1C(=O)CC(CCCCC)OC1=O.
What is the InChIKey of 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione?
The InChIKey is QBSJJOAODFGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-5-7-8-10-12-15(19)17-16(20)13-14(22-18(17)21)11-9-6-4-2/h14,19H,3-13H2,1-2H3.
What are the key properties of 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione?
3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione has a molecular weight of 310.43 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyoctylidene)-6-pentyloxane-2,4-dione is sourced from PubChem (CID 86132989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).