(4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one

C11H18O3 — CID 15350447

IUPAC(4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one
SMILESC=CCCC[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-10-9(12)8-13-11(2,3)14-10/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1
InChIKeyQETVQCXKVXOSKI-JTQLQIEISA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one

(4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one (PubChem CID 15350447) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one
PubChem CID15350447
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one
SMILESC=CCCC[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-10-9(12)8-13-11(2,3)14-10/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1
InChIKeyQETVQCXKVXOSKI-JTQLQIEISA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-one
CID 71573570
(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane-4-carbaldehyde
CID 10749983
4-(3-Butenyl)-2,2-dimethyl-1,3-dioxan-5-one
CID 10954212
1-[(2R)-oxan-2-yl]pent-4-en-1-one
CID 89049858
1-(1-Methoxycyclohexyl)oxyhex-5-en-2-one
CID 167047023
(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane-4-carbaldehyde
CID 10535486
2,2-Dimethyl-4-pent-4-enyl-1,3-dioxan-5-one
CID 10750474
(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane-4-carbaldehyde
CID 10773842
8-(1,3-Dioxan-2-yl)oct-1-en-4-one
CID 10878473
2,2-Dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
CID 14335025
(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
CID 14335026
(4S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-one
CID 15350446

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one (CID 15350447) is (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one is C=CCCC[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one?
The InChIKey is QETVQCXKVXOSKI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-7-10-9(12)8-13-11(2,3)14-10/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one?
(4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-pent-4-enyl-1,3-dioxan-5-one is sourced from PubChem (CID 15350447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).