3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

C26H44O2 — CID 158372867

IUPAC3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
SMILESCC(C)CCCC1=CCC(C=O)CC1.CC(C)CCCC1=CCCC(C=O)C1
InChIInChI=1S/2C13H22O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14;1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h7,10-11,13H,3-6,8-9H2,1-2H3;6,10-11,13H,3-5,7-9H2,1-2H3
InChIKeyGUVHQAOOVUXMSC-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.48
Rot. Bonds10

About 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 158372867) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
PubChem CID158372867
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
SMILESCC(C)CCCC1=CCC(C=O)CC1.CC(C)CCCC1=CCCC(C=O)C1
InChIInChI=1S/2C13H22O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14;1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h7,10-11,13H,3-6,8-9H2,1-2H3;6,10-11,13H,3-5,7-9H2,1-2H3
InChIKeyGUVHQAOOVUXMSC-UHFFFAOYSA-N
XLogP7.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde (CID 158372867) is 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde is CC(C)CCCC1=CCC(C=O)CC1.CC(C)CCCC1=CCCC(C=O)C1.
What is the InChIKey of 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is GUVHQAOOVUXMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14;1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h7,10-11,13H,3-6,8-9H2,1-2H3;6,10-11,13H,3-5,7-9H2,1-2H3.
What are the key properties of 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde?
3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 388.64 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 158372867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).