2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde

C14H22O3 — CID 10799966

IUPAC2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)C(C2OCCO2)CC1
InChIInChI=1S/C14H22O3/c1-10-4-5-12(13-16-8-9-17-13)14(2,3)11(10)6-7-15/h7,12-13H,4-6,8-9H2,1-3H3
InChIKeyXPQOMHGJPGCOCK-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds3

About 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde

2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde (PubChem CID 10799966) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
PubChem CID10799966
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)C(C2OCCO2)CC1
InChIInChI=1S/C14H22O3/c1-10-4-5-12(13-16-8-9-17-13)14(2,3)11(10)6-7-15/h7,12-13H,4-6,8-9H2,1-3H3
InChIKeyXPQOMHGJPGCOCK-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde (CID 10799966) is 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde is CC1=C(CC=O)C(C)(C)C(C2OCCO2)CC1.
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
The InChIKey is XPQOMHGJPGCOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-4-5-12(13-16-8-9-17-13)14(2,3)11(10)6-7-15/h7,12-13H,4-6,8-9H2,1-3H3.
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde?
2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde is sourced from PubChem (CID 10799966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).