2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one

C14H24O3 — CID 10171428

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one
SMILESC=CCCC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C14H24O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h6,12H,1,7-10H2,2-5H3/t12-/m0/s1
InChIKeyXUCKPVVDUREPQH-LBPRGKRZSA-N
MW240.34 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one (PubChem CID 10171428) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one
PubChem CID10171428
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one
SMILESC=CCCC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C14H24O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h6,12H,1,7-10H2,2-5H3/t12-/m0/s1
InChIKeyXUCKPVVDUREPQH-LBPRGKRZSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.09
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 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one (CID 10171428) is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one is C=CCCC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one?
The InChIKey is XUCKPVVDUREPQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-7-8-11(15)13(2,3)12-9-10-16-14(4,5)17-12/h6,12H,1,7-10H2,2-5H3/t12-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one?
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one has a molecular weight of 240.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-one is sourced from PubChem (CID 10171428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).