1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one

C16H26O3 — CID 139533951

IUPAC1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one
SMILESCCC[C@@H]1CC=C(CC(C)C(=O)C2OCCO2)CC1
InChIInChI=1S/C16H26O3/c1-3-4-13-5-7-14(8-6-13)11-12(2)15(17)16-18-9-10-19-16/h7,12-13,16H,3-6,8-11H2,1-2H3/t12?,13-/m1/s1
InChIKeyCLDWWUJNECWEBX-ZGTCLIOFSA-N
MW266.38 g/mol
LogP3.48
Rot. Bonds6

About 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one

1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one (PubChem CID 139533951) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one
PubChem CID139533951
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one
SMILESCCC[C@@H]1CC=C(CC(C)C(=O)C2OCCO2)CC1
InChIInChI=1S/C16H26O3/c1-3-4-13-5-7-14(8-6-13)11-12(2)15(17)16-18-9-10-19-16/h7,12-13,16H,3-6,8-11H2,1-2H3/t12?,13-/m1/s1
InChIKeyCLDWWUJNECWEBX-ZGTCLIOFSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one (CID 139533951) is 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one is CCC[C@@H]1CC=C(CC(C)C(=O)C2OCCO2)CC1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one?
The InChIKey is CLDWWUJNECWEBX-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-4-13-5-7-14(8-6-13)11-12(2)15(17)16-18-9-10-19-16/h7,12-13,16H,3-6,8-11H2,1-2H3/t12?,13-/m1/s1.
What are the key properties of 1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one?
1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.48, 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)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one is sourced from PubChem (CID 139533951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).