6,6-dimethoxy-2-pentyloxan-3-one

C12H22O4 — CID 139804786

IUPAC6,6-dimethoxy-2-pentyloxan-3-one
SMILESCCCCCC1OC(OC)(OC)CCC1=O
InChIInChI=1S/C12H22O4/c1-4-5-6-7-11-10(13)8-9-12(14-2,15-3)16-11/h11H,4-9H2,1-3H3
InChIKeyNTMLRVNKSPZFSH-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.26
Rot. Bonds6

About 6,6-dimethoxy-2-pentyloxan-3-one

6,6-dimethoxy-2-pentyloxan-3-one (PubChem CID 139804786) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 6,6-dimethoxy-2-pentyloxan-3-one.

Molecular Properties

Compound Name6,6-dimethoxy-2-pentyloxan-3-one
PubChem CID139804786
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name6,6-dimethoxy-2-pentyloxan-3-one
SMILESCCCCCC1OC(OC)(OC)CCC1=O
InChIInChI=1S/C12H22O4/c1-4-5-6-7-11-10(13)8-9-12(14-2,15-3)16-11/h11H,4-9H2,1-3H3
InChIKeyNTMLRVNKSPZFSH-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-2-pentyloxan-3-one?
The IUPAC name of 6,6-dimethoxy-2-pentyloxan-3-one (CID 139804786) is 6,6-dimethoxy-2-pentyloxan-3-one.
What is the SMILES notation for 6,6-dimethoxy-2-pentyloxan-3-one?
The canonical SMILES for 6,6-dimethoxy-2-pentyloxan-3-one is CCCCCC1OC(OC)(OC)CCC1=O.
What is the InChIKey of 6,6-dimethoxy-2-pentyloxan-3-one?
The InChIKey is NTMLRVNKSPZFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-6-7-11-10(13)8-9-12(14-2,15-3)16-11/h11H,4-9H2,1-3H3.
What are the key properties of 6,6-dimethoxy-2-pentyloxan-3-one?
6,6-dimethoxy-2-pentyloxan-3-one has a molecular weight of 230.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-2-pentyloxan-3-one is sourced from PubChem (CID 139804786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).