4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde

C21H34O3 — CID 91256548

IUPAC4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCCCCC1OC(C)(C)OC1(C)CC1=CC=C(C=O)CC1
InChIInChI=1S/C21H34O3/c1-5-6-7-8-9-10-19-21(4,24-20(2,3)23-19)15-17-11-13-18(16-22)14-12-17/h11,13,16,19H,5-10,12,14-15H2,1-4H3
InChIKeyKCJTZJSKVSOBDL-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.49
Rot. Bonds9

About 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde

4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 91256548) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID91256548
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCCCCC1OC(C)(C)OC1(C)CC1=CC=C(C=O)CC1
InChIInChI=1S/C21H34O3/c1-5-6-7-8-9-10-19-21(4,24-20(2,3)23-19)15-17-11-13-18(16-22)14-12-17/h11,13,16,19H,5-10,12,14-15H2,1-4H3
InChIKeyKCJTZJSKVSOBDL-UHFFFAOYSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde (CID 91256548) is 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde is CCCCCCCC1OC(C)(C)OC1(C)CC1=CC=C(C=O)CC1.
What is the InChIKey of 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is KCJTZJSKVSOBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-5-6-7-8-9-10-19-21(4,24-20(2,3)23-19)15-17-11-13-18(16-22)14-12-17/h11,13,16,19H,5-10,12,14-15H2,1-4H3.
What are the key properties of 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde?
4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 334.50 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-heptyl-2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 91256548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).