4-heptyloxan-2-one

C12H22O2 — CID 44578434

IUPAC4-heptyloxan-2-one
SMILESCCCCCCCC1CCOC(=O)C1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-11-8-9-14-12(13)10-11/h11H,2-10H2,1H3
InChIKeyVCIYNTMPDNOIBJ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds6

About 4-heptyloxan-2-one

4-heptyloxan-2-one (PubChem CID 44578434) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-heptyloxan-2-one.

Molecular Properties

Compound Name4-heptyloxan-2-one
PubChem CID44578434
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-heptyloxan-2-one
SMILESCCCCCCCC1CCOC(=O)C1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-11-8-9-14-12(13)10-11/h11H,2-10H2,1H3
InChIKeyVCIYNTMPDNOIBJ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-heptyloxan-2-one?
The IUPAC name of 4-heptyloxan-2-one (CID 44578434) is 4-heptyloxan-2-one.
What is the SMILES notation for 4-heptyloxan-2-one?
The canonical SMILES for 4-heptyloxan-2-one is CCCCCCCC1CCOC(=O)C1.
What is the InChIKey of 4-heptyloxan-2-one?
The InChIKey is VCIYNTMPDNOIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-6-7-11-8-9-14-12(13)10-11/h11H,2-10H2,1H3.
What are the key properties of 4-heptyloxan-2-one?
4-heptyloxan-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyloxan-2-one is sourced from PubChem (CID 44578434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).