1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one

C11H18O3 — CID 174873894

IUPAC1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one
SMILESC=C(CCC)C(=O)CC1COCCO1
InChIInChI=1S/C11H18O3/c1-3-4-9(2)11(12)7-10-8-13-5-6-14-10/h10H,2-8H2,1H3
InChIKeyQSSKSPKCXVDOFF-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.72
Rot. Bonds5

About 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one

1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one (PubChem CID 174873894) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one
PubChem CID174873894
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one
SMILESC=C(CCC)C(=O)CC1COCCO1
InChIInChI=1S/C11H18O3/c1-3-4-9(2)11(12)7-10-8-13-5-6-14-10/h10H,2-8H2,1H3
InChIKeyQSSKSPKCXVDOFF-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 58298931
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CID 118214466
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CID 66043840
CID 66043840
CID 102927346
CID 102927346
CID 102927352
CID 102927352
CID 102927493
CID 102927493
CID 104249436
CID 104249436
CID 104249634
CID 104249634
CID 104249708
CID 104249708
CID 114473726
CID 114473726

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one (CID 174873894) is 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one is C=C(CCC)C(=O)CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one?
The InChIKey is QSSKSPKCXVDOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-9(2)11(12)7-10-8-13-5-6-14-10/h10H,2-8H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one?
1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-3-methylidenehexan-2-one is sourced from PubChem (CID 174873894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).