5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one

C16H26O4 — CID 21450760

IUPAC5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one
SMILESCOC1(OC)CC=C(CCCC2(C)CCC(=O)O2)CC1
InChIInChI=1S/C16H26O4/c1-15(10-8-14(17)20-15)9-4-5-13-6-11-16(18-2,19-3)12-7-13/h6H,4-5,7-12H2,1-3H3
InChIKeyQDMHAGXXRKFEPS-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.35
Rot. Bonds6

About 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one

5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one (PubChem CID 21450760) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one
PubChem CID21450760
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one
SMILESCOC1(OC)CC=C(CCCC2(C)CCC(=O)O2)CC1
InChIInChI=1S/C16H26O4/c1-15(10-8-14(17)20-15)9-4-5-13-6-11-16(18-2,19-3)12-7-13/h6H,4-5,7-12H2,1-3H3
InChIKeyQDMHAGXXRKFEPS-UHFFFAOYSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one?
The IUPAC name of 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one (CID 21450760) is 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one.
What is the SMILES notation for 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one?
The canonical SMILES for 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one is COC1(OC)CC=C(CCCC2(C)CCC(=O)O2)CC1.
What is the InChIKey of 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one?
The InChIKey is QDMHAGXXRKFEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-15(10-8-14(17)20-15)9-4-5-13-6-11-16(18-2,19-3)12-7-13/h6H,4-5,7-12H2,1-3H3.
What are the key properties of 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one?
5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one has a molecular weight of 282.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-dimethoxycyclohexen-1-yl)propyl]-5-methyloxolan-2-one is sourced from PubChem (CID 21450760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).