7-(1,3-dioxolan-2-yl)heptan-2-one

C10H18O3 — CID 13029108

IUPAC7-(1,3-dioxolan-2-yl)heptan-2-one
SMILESCC(=O)CCCCCC1OCCO1
InChIInChI=1S/C10H18O3/c1-9(11)5-3-2-4-6-10-12-7-8-13-10/h10H,2-8H2,1H3
InChIKeyVRPQMKPAJJOSSF-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds6

About 7-(1,3-dioxolan-2-yl)heptan-2-one

7-(1,3-dioxolan-2-yl)heptan-2-one (PubChem CID 13029108) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 7-(1,3-dioxolan-2-yl)heptan-2-one.

Molecular Properties

Compound Name7-(1,3-dioxolan-2-yl)heptan-2-one
PubChem CID13029108
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name7-(1,3-dioxolan-2-yl)heptan-2-one
SMILESCC(=O)CCCCCC1OCCO1
InChIInChI=1S/C10H18O3/c1-9(11)5-3-2-4-6-10-12-7-8-13-10/h10H,2-8H2,1H3
InChIKeyVRPQMKPAJJOSSF-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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Related Compounds

8-(1,3-Dioxolan-2-yl)octanal
CID 13164764
5-(1,3-Dioxolan-2-yl)-2-pentanone
CID 11217393
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)hexan-2-one
CID 69810804
Methyl 5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
CID 11063488
11-(1,3-Dioxolan-2-yl)undecanal
CID 54567157
1,1-Diethoxynonan-4-one
CID 12538108
Ethyl 6-(1,3-dioxolan-2-yl)hexanoate
CID 12956804
Ethyl 7-(1,3-dioxolan-2-yl)heptanoate
CID 12956805
1-(1,3-Dioxolan-2-yl)-3-nonanone
CID 14108506
3-(1,3-Dioxolan-2-ylmethyl)octane-2,7-dione
CID 14732298
2,5-Dimethoxytetrahydrofuryl-3-butanone
CID 44719217
6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]hexan-2-one
CID 101549970

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dioxolan-2-yl)heptan-2-one?
The IUPAC name of 7-(1,3-dioxolan-2-yl)heptan-2-one (CID 13029108) is 7-(1,3-dioxolan-2-yl)heptan-2-one.
What is the SMILES notation for 7-(1,3-dioxolan-2-yl)heptan-2-one?
The canonical SMILES for 7-(1,3-dioxolan-2-yl)heptan-2-one is CC(=O)CCCCCC1OCCO1.
What is the InChIKey of 7-(1,3-dioxolan-2-yl)heptan-2-one?
The InChIKey is VRPQMKPAJJOSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(11)5-3-2-4-6-10-12-7-8-13-10/h10H,2-8H2,1H3.
What are the key properties of 7-(1,3-dioxolan-2-yl)heptan-2-one?
7-(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 7-(1,3-dioxolan-2-yl)heptan-2-one is sourced from PubChem (CID 13029108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).