3,7-dioxoheptyl acetate

C9H14O4 — CID 174793322

IUPAC3,7-dioxoheptyl acetate
SMILESCC(=O)OCCC(=O)CCCC=O
InChIInChI=1S/C9H14O4/c1-8(11)13-7-5-9(12)4-2-3-6-10/h6H,2-5,7H2,1H3
InChIKeyKYVLEQDNTSVLJS-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.88
Rot. Bonds7

About 3,7-dioxoheptyl acetate

3,7-dioxoheptyl acetate (PubChem CID 174793322) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3,7-dioxoheptyl acetate.

Molecular Properties

Compound Name3,7-dioxoheptyl acetate
PubChem CID174793322
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3,7-dioxoheptyl acetate
SMILESCC(=O)OCCC(=O)CCCC=O
InChIInChI=1S/C9H14O4/c1-8(11)13-7-5-9(12)4-2-3-6-10/h6H,2-5,7H2,1H3
InChIKeyKYVLEQDNTSVLJS-UHFFFAOYSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;3-oxopropyl acetate
CID 173250842
3-methoxypropanamide;3-oxopropyl acetate
CID 87408410
6-oxononyl acetate
CID 121216271
2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate
CID 173185254
[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal
CID 158183525
(3-oxo-7-phenylheptyl) acetate
CID 175000203
9-oxotetradecanal
CID 13272684
N-methoxy-5-oxopentanamide
CID 91086399
19-oxodocosanal
CID 54396259
[(16E)-4-oxononadeca-16,18-dienyl] acetate
CID 155469080
(3-amino-3-oxopropyl) acetate
CID 19981550
N-methylmethanamine;5-oxohexanal
CID 144530013

Frequently Asked Questions

What is the IUPAC name of 3,7-dioxoheptyl acetate?
The IUPAC name of 3,7-dioxoheptyl acetate (CID 174793322) is 3,7-dioxoheptyl acetate.
What is the SMILES notation for 3,7-dioxoheptyl acetate?
The canonical SMILES for 3,7-dioxoheptyl acetate is CC(=O)OCCC(=O)CCCC=O.
What is the InChIKey of 3,7-dioxoheptyl acetate?
The InChIKey is KYVLEQDNTSVLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(11)13-7-5-9(12)4-2-3-6-10/h6H,2-5,7H2,1H3.
What are the key properties of 3,7-dioxoheptyl acetate?
3,7-dioxoheptyl acetate has a molecular weight of 186.21 g/mol, XLogP of 0.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dioxoheptyl acetate is sourced from PubChem (CID 174793322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).