1-(1,3-dioxolan-2-yl)heptan-2-one

C10H18O3 — CID 19854758

IUPAC1-(1,3-dioxolan-2-yl)heptan-2-one
SMILESCCCCCC(=O)CC1OCCO1
InChIInChI=1S/C10H18O3/c1-2-3-4-5-9(11)8-10-12-6-7-13-10/h10H,2-8H2,1H3
InChIKeyIDYOSFSVYKVVLN-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds6

About 1-(1,3-dioxolan-2-yl)heptan-2-one

1-(1,3-dioxolan-2-yl)heptan-2-one (PubChem CID 19854758) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)heptan-2-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)heptan-2-one
PubChem CID19854758
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-(1,3-dioxolan-2-yl)heptan-2-one
SMILESCCCCCC(=O)CC1OCCO1
InChIInChI=1S/C10H18O3/c1-2-3-4-5-9(11)8-10-12-6-7-13-10/h10H,2-8H2,1H3
InChIKeyIDYOSFSVYKVVLN-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(1,3-dioxolan-2-yl)heptan-2-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)heptan-2-one (CID 19854758) is 1-(1,3-dioxolan-2-yl)heptan-2-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)heptan-2-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)heptan-2-one is CCCCCC(=O)CC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)heptan-2-one?
The InChIKey is IDYOSFSVYKVVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-5-9(11)8-10-12-6-7-13-10/h10H,2-8H2,1H3.
What are the key properties of 1-(1,3-dioxolan-2-yl)heptan-2-one?
1-(1,3-dioxolan-2-yl)heptan-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)heptan-2-one is sourced from PubChem (CID 19854758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).