3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde

C20H32O4 — CID 139330246

IUPAC3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde
SMILESO=CCCC1CCC(C=O)CC1.O=CCCC1CCCC(C=O)C1
InChIInChI=1S/2C10H16O2/c11-6-2-5-9-3-1-4-10(7-9)8-12;11-7-1-2-9-3-5-10(8-12)6-4-9/h6,8-10H,1-5,7H2;7-10H,1-6H2
InChIKeyVEHKOGJNTXZZIE-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.94
Rot. Bonds8

About 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde

3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde (PubChem CID 139330246) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde
PubChem CID139330246
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde
SMILESO=CCCC1CCC(C=O)CC1.O=CCCC1CCCC(C=O)C1
InChIInChI=1S/2C10H16O2/c11-6-2-5-9-3-1-4-10(7-9)8-12;11-7-1-2-9-3-5-10(8-12)6-4-9/h6,8-10H,1-5,7H2;7-10H,1-6H2
InChIKeyVEHKOGJNTXZZIE-UHFFFAOYSA-N
XLogP3.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde (CID 139330246) is 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde is O=CCCC1CCC(C=O)CC1.O=CCCC1CCCC(C=O)C1.
What is the InChIKey of 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde?
The InChIKey is VEHKOGJNTXZZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O2/c11-6-2-5-9-3-1-4-10(7-9)8-12;11-7-1-2-9-3-5-10(8-12)6-4-9/h6,8-10H,1-5,7H2;7-10H,1-6H2.
What are the key properties of 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde?
3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde has a molecular weight of 336.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 139330246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).