1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde

C13H22O — CID 141309189

IUPAC1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde
SMILESCCC(C(C)C)C1(C=O)CC=CCC1
InChIInChI=1S/C13H22O/c1-4-12(11(2)3)13(10-14)8-6-5-7-9-13/h5-6,10-12H,4,7-9H2,1-3H3
InChIKeyCXYFDUOKFBPWJC-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds4

About 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde

1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 141309189) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde
PubChem CID141309189
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde
SMILESCCC(C(C)C)C1(C=O)CC=CCC1
InChIInChI=1S/C13H22O/c1-4-12(11(2)3)13(10-14)8-6-5-7-9-13/h5-6,10-12H,4,7-9H2,1-3H3
InChIKeyCXYFDUOKFBPWJC-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylpentan-2-yl)cyclopropane-1-carbaldehyde
CID 131226445
4-ethyl-4-propan-2-ylcyclohexene
CID 23385010
1-heptylcyclohex-3-ene-1-carbaldehyde
CID 174431256
1-(3-methylpentan-2-yl)cyclohex-3-en-1-amine
CID 131000668
1-(3-methylbutan-2-yl)cyclopropane-1-carbaldehyde
CID 130672670
1-ethyl-1-(2-methylpentan-3-yl)cyclobutane
CID 170720683
4,4-diethoxycyclohexene
CID 157062589
[1-(3-methylbutan-2-yl)cyclohex-3-en-1-yl]methanamine
CID 130646430
4-ethyl-1-propan-2-ylcyclohexane-1-carbaldehyde
CID 130647227
1-(4-methylpentyl)cyclohex-3-en-1-ol
CID 66608445
ethane;spiro[3.5]non-7-ene
CID 144945784
4-butan-2-yl-4-propylcycloheptene
CID 91107019

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde (CID 141309189) is 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde is CCC(C(C)C)C1(C=O)CC=CCC1.
What is the InChIKey of 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is CXYFDUOKFBPWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-12(11(2)3)13(10-14)8-6-5-7-9-13/h5-6,10-12H,4,7-9H2,1-3H3.
What are the key properties of 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde?
1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 194.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentan-3-yl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 141309189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).