5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one

C14H22O3 — CID 10421715

IUPAC5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(CCCC2OCCCO2)CC1=O
InChIInChI=1S/C14H22O3/c1-11-6-7-12(10-13(11)15)4-2-5-14-16-8-3-9-17-14/h6,12,14H,2-5,7-10H2,1H3
InChIKeyTZGHHMPBCMQZJX-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds4

About 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one

5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one (PubChem CID 10421715) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one
PubChem CID10421715
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(CCCC2OCCCO2)CC1=O
InChIInChI=1S/C14H22O3/c1-11-6-7-12(10-13(11)15)4-2-5-14-16-8-3-9-17-14/h6,12,14H,2-5,7-10H2,1H3
InChIKeyTZGHHMPBCMQZJX-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one (CID 10421715) is 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one is CC1=CCC(CCCC2OCCCO2)CC1=O.
What is the InChIKey of 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one?
The InChIKey is TZGHHMPBCMQZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-11-6-7-12(10-13(11)15)4-2-5-14-16-8-3-9-17-14/h6,12,14H,2-5,7-10H2,1H3.
What are the key properties of 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one?
5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10421715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).