(E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one

C14H24O3 — CID 11241925

IUPAC(E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one
SMILESCC(C)/C=C/C(=O)C(C)CCC1OCCCO1
InChIInChI=1S/C14H24O3/c1-11(2)5-7-13(15)12(3)6-8-14-16-9-4-10-17-14/h5,7,11-12,14H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyJTXPUEKDNDPVQE-FNORWQNLSA-N
MW240.34 g/mol
LogP2.95
Rot. Bonds6

About (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one

(E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one (PubChem CID 11241925) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one.

Molecular Properties

Compound Name(E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one
PubChem CID11241925
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one
SMILESCC(C)/C=C/C(=O)C(C)CCC1OCCCO1
InChIInChI=1S/C14H24O3/c1-11(2)5-7-13(15)12(3)6-8-14-16-9-4-10-17-14/h5,7,11-12,14H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyJTXPUEKDNDPVQE-FNORWQNLSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.95
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

5-(1-Ethoxyethoxymethyl)cyclohex-2-en-1-one
CID 85385459
(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
CID 154720694
(4R)-4-[2-(methoxymethoxy)ethyl]cyclohex-2-en-1-one
CID 162418960
3,3-Dimethyl-2,4-dioxaspiro[5.5]undec-8-en-10-one
CID 162419744
4-[1,3]Dioxan-2-yl-3,4-dimethylcyclohex-2-enone
CID 560108
5-(Dimethoxymethyl)cyclohex-2-en-1-one
CID 57024438
4-(Diethoxymethyl)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
CID 71321453
2,2-Dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-7-one
CID 89299651
5-Heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one
CID 139625809
5-[3-(1,3-Dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one
CID 10421715
3-Ethoxy-6-[2-(methoxymethoxy)ethyl]cyclohex-2-en-1-one
CID 10922266
4-(Methoxymethoxymethyl)-6-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 10933112

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one?
The IUPAC name of (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one (CID 11241925) is (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one.
What is the SMILES notation for (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one?
The canonical SMILES for (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one is CC(C)/C=C/C(=O)C(C)CCC1OCCCO1.
What is the InChIKey of (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one?
The InChIKey is JTXPUEKDNDPVQE-FNORWQNLSA-N. The full InChI is InChI=1S/C14H24O3/c1-11(2)5-7-13(15)12(3)6-8-14-16-9-4-10-17-14/h5,7,11-12,14H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one?
(E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one has a molecular weight of 240.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one is sourced from PubChem (CID 11241925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).