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

C20H32O3 — CID 89090901

IUPAC4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCCCCC1OC(C)(C)O[C@@H]1CC1=CC=C(C=O)CC1
InChIInChI=1S/C20H32O3/c1-4-5-6-7-8-9-18-19(23-20(2,3)22-18)14-16-10-12-17(15-21)13-11-16/h10,12,15,18-19H,4-9,11,13-14H2,1-3H3/t18?,19-/m1/s1
InChIKeyRPDWZGPVBPWFPY-MUMRKEEXSA-N
MW320.47 g/mol
LogP5.10
Rot. Bonds9

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

4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 89090901) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID89090901
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCCCCC1OC(C)(C)O[C@@H]1CC1=CC=C(C=O)CC1
InChIInChI=1S/C20H32O3/c1-4-5-6-7-8-9-18-19(23-20(2,3)22-18)14-16-10-12-17(15-21)13-11-16/h10,12,15,18-19H,4-9,11,13-14H2,1-3H3/t18?,19-/m1/s1
InChIKeyRPDWZGPVBPWFPY-MUMRKEEXSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.10
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-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde (CID 89090901) is 4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde is CCCCCCCC1OC(C)(C)O[C@@H]1CC1=CC=C(C=O)CC1.
What is the InChIKey of 4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is RPDWZGPVBPWFPY-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-5-6-7-8-9-18-19(23-20(2,3)22-18)14-16-10-12-17(15-21)13-11-16/h10,12,15,18-19H,4-9,11,13-14H2,1-3H3/t18?,19-/m1/s1.
What are the key properties of 4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde?
4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 320.47 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 89090901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).