4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one

C12H22O3 — CID 13432067

IUPAC4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one
SMILESCCCC1(C(CC)C(=O)CC)OCCO1
InChIInChI=1S/C12H22O3/c1-4-7-12(14-8-9-15-12)10(5-2)11(13)6-3/h10H,4-9H2,1-3H3
InChIKeyMBBWWWAPHOUEAV-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds6

About 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one

4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one (PubChem CID 13432067) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one.

Molecular Properties

Compound Name4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one
PubChem CID13432067
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one
SMILESCCCC1(C(CC)C(=O)CC)OCCO1
InChIInChI=1S/C12H22O3/c1-4-7-12(14-8-9-15-12)10(5-2)11(13)6-3/h10H,4-9H2,1-3H3
InChIKeyMBBWWWAPHOUEAV-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one?
The IUPAC name of 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one (CID 13432067) is 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one.
What is the SMILES notation for 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one?
The canonical SMILES for 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one is CCCC1(C(CC)C(=O)CC)OCCO1.
What is the InChIKey of 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one?
The InChIKey is MBBWWWAPHOUEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-7-12(14-8-9-15-12)10(5-2)11(13)6-3/h10H,4-9H2,1-3H3.
What are the key properties of 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one?
4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one has a molecular weight of 214.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one is sourced from PubChem (CID 13432067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).