4-hexan-2-yl-1,3-dioxolan-2-one

C9H16O3 — CID 142697088

IUPAC4-hexan-2-yl-1,3-dioxolan-2-one
SMILESCCCCC(C)C1COC(=O)O1
InChIInChI=1S/C9H16O3/c1-3-4-5-7(2)8-6-11-9(10)12-8/h7-8H,3-6H2,1-2H3
InChIKeyLLPOFEHPQKXPPO-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.35
Rot. Bonds4

About 4-hexan-2-yl-1,3-dioxolan-2-one

4-hexan-2-yl-1,3-dioxolan-2-one (PubChem CID 142697088) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-hexan-2-yl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-hexan-2-yl-1,3-dioxolan-2-one
PubChem CID142697088
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-hexan-2-yl-1,3-dioxolan-2-one
SMILESCCCCC(C)C1COC(=O)O1
InChIInChI=1S/C9H16O3/c1-3-4-5-7(2)8-6-11-9(10)12-8/h7-8H,3-6H2,1-2H3
InChIKeyLLPOFEHPQKXPPO-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-methyl-6-[10-[2-methyl-6-(2-oxo-1,3-dioxolan-4-yl)heptan-2-yl]oxydecoxy]heptan-2-yl]-1,3-dioxolan-2-one
CID 175850247
4-butyl-1,3-dioxolan-2-one
CID 162009451
4-(1-hydroxy-2,2-dimethylpropyl)-1,3-dioxolan-2-one
CID 139968300
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
4-(3-methylbutyl)-1,3-dioxolan-2-one
CID 138595323
2-methylidene-3-(2-oxo-1,3-dioxolan-4-yl)butanoic acid
CID 22101666
2-ethylhexyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]carbamic acid
CID 66880587
(4R)-4-[(E)-hept-1-enyl]-1,3-dioxolan-2-one
CID 11389786
3-octadecan-2-yloxolane-2,5-dione
CID 86037827
2-heptan-2-yloxane
CID 67835602

Frequently Asked Questions

What is the IUPAC name of 4-hexan-2-yl-1,3-dioxolan-2-one?
The IUPAC name of 4-hexan-2-yl-1,3-dioxolan-2-one (CID 142697088) is 4-hexan-2-yl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-hexan-2-yl-1,3-dioxolan-2-one?
The canonical SMILES for 4-hexan-2-yl-1,3-dioxolan-2-one is CCCCC(C)C1COC(=O)O1.
What is the InChIKey of 4-hexan-2-yl-1,3-dioxolan-2-one?
The InChIKey is LLPOFEHPQKXPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-7(2)8-6-11-9(10)12-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-hexan-2-yl-1,3-dioxolan-2-one?
4-hexan-2-yl-1,3-dioxolan-2-one has a molecular weight of 172.22 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-2-yl-1,3-dioxolan-2-one is sourced from PubChem (CID 142697088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).