1-chloro-7-(oxolan-2-yl)heptan-4-one

C11H19ClO2 — CID 66044442

IUPAC1-chloro-7-(oxolan-2-yl)heptan-4-one
SMILESO=C(CCCCl)CCCC1CCCO1
InChIInChI=1S/C11H19ClO2/c12-8-2-5-10(13)4-1-6-11-7-3-9-14-11/h11H,1-9H2
InChIKeyMDBWVRQYUPZTOU-UHFFFAOYSA-N
MW218.72 g/mol
LogP2.92
Rot. Bonds7

About 1-chloro-7-(oxolan-2-yl)heptan-4-one

1-chloro-7-(oxolan-2-yl)heptan-4-one (PubChem CID 66044442) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 1-chloro-7-(oxolan-2-yl)heptan-4-one.

Molecular Properties

Compound Name1-chloro-7-(oxolan-2-yl)heptan-4-one
PubChem CID66044442
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name1-chloro-7-(oxolan-2-yl)heptan-4-one
SMILESO=C(CCCCl)CCCC1CCCO1
InChIInChI=1S/C11H19ClO2/c12-8-2-5-10(13)4-1-6-11-7-3-9-14-11/h11H,1-9H2
InChIKeyMDBWVRQYUPZTOU-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(oxolan-2-yl)undecan-4-one
CID 114976697
(2S)-2-(6-chlorohexyl)oxolane
CID 155932056
7-(oxolan-2-yl)hept-1-en-4-one
CID 116659572
1-methylsulfonyl-5-(oxolan-2-yl)pentan-2-one
CID 115646806
2-(3-chloropropyl)oxane
CID 23511686
6-(oxolan-2-yl)-1-piperidin-2-ylhexan-3-one
CID 116563772
5-(oxolan-2-yl)-1-(oxolan-3-yl)pentan-2-one
CID 103986354
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
5-(oxolan-2-yl)pentanamide
CID 67128385
7-(oxolan-2-yl)heptanoic acid
CID 174977398
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105
1-amino-7-(oxolan-2-yl)-1-phenylheptan-4-one
CID 116570924

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-(oxolan-2-yl)heptan-4-one?
The IUPAC name of 1-chloro-7-(oxolan-2-yl)heptan-4-one (CID 66044442) is 1-chloro-7-(oxolan-2-yl)heptan-4-one.
What is the SMILES notation for 1-chloro-7-(oxolan-2-yl)heptan-4-one?
The canonical SMILES for 1-chloro-7-(oxolan-2-yl)heptan-4-one is O=C(CCCCl)CCCC1CCCO1.
What is the InChIKey of 1-chloro-7-(oxolan-2-yl)heptan-4-one?
The InChIKey is MDBWVRQYUPZTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO2/c12-8-2-5-10(13)4-1-6-11-7-3-9-14-11/h11H,1-9H2.
What are the key properties of 1-chloro-7-(oxolan-2-yl)heptan-4-one?
1-chloro-7-(oxolan-2-yl)heptan-4-one has a molecular weight of 218.72 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-(oxolan-2-yl)heptan-4-one is sourced from PubChem (CID 66044442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).