(2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde

C14H22O3 — CID 44604043

IUPAC(2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde
SMILESCC1(CCC2CCCC/C2=C\C=O)OCCO1
InChIInChI=1S/C14H22O3/c1-14(16-10-11-17-14)8-6-12-4-2-3-5-13(12)7-9-15/h7,9,12H,2-6,8,10-11H2,1H3/b13-7+
InChIKeyJCHFWLWJBJVIAP-NTUHNPAUSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds4

About (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde

(2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde (PubChem CID 44604043) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde
PubChem CID44604043
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde
SMILESCC1(CCC2CCCC/C2=C\C=O)OCCO1
InChIInChI=1S/C14H22O3/c1-14(16-10-11-17-14)8-6-12-4-2-3-5-13(12)7-9-15/h7,9,12H,2-6,8,10-11H2,1H3/b13-7+
InChIKeyJCHFWLWJBJVIAP-NTUHNPAUSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde?
The IUPAC name of (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde (CID 44604043) is (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde is CC1(CCC2CCCC/C2=C\C=O)OCCO1.
What is the InChIKey of (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde?
The InChIKey is JCHFWLWJBJVIAP-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H22O3/c1-14(16-10-11-17-14)8-6-12-4-2-3-5-13(12)7-9-15/h7,9,12H,2-6,8,10-11H2,1H3/b13-7+.
What are the key properties of (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde?
(2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde 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 (2E)-2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde is sourced from PubChem (CID 44604043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).