3-butylcyclohexane-1-carbaldehyde

C11H20O — CID 14619447

IUPAC3-butylcyclohexane-1-carbaldehyde
SMILESCCCCC1CCCC(C=O)C1
InChIInChI=1S/C11H20O/c1-2-3-5-10-6-4-7-11(8-10)9-12/h9-11H,2-8H2,1H3
InChIKeyRPFVLPSWUWAGIE-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.18
Rot. Bonds4

About 3-butylcyclohexane-1-carbaldehyde

3-butylcyclohexane-1-carbaldehyde (PubChem CID 14619447) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-butylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-butylcyclohexane-1-carbaldehyde
PubChem CID14619447
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-butylcyclohexane-1-carbaldehyde
SMILESCCCCC1CCCC(C=O)C1
InChIInChI=1S/C11H20O/c1-2-3-5-10-6-4-7-11(8-10)9-12/h9-11H,2-8H2,1H3
InChIKeyRPFVLPSWUWAGIE-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-ethylcyclohexyl)pentyl]cyclohexane-1-carbaldehyde
CID 88959977
3-[8-(3,5-dimethylcyclohexyl)octyl]cyclohexane-1-carbaldehyde
CID 88960047
3-(3-oxopropyl)cyclohexane-1-carbaldehyde
CID 21192038
4-[8-(3-propylcyclohexyl)octyl]cyclohexane-1-carbaldehyde
CID 88960037
1,3-dipentylcyclohexane
CID 54105663
3-(3-oxopropyl)cyclohexane-1-carbaldehyde;4-(3-oxopropyl)cyclohexane-1-carbaldehyde
CID 139330246
1,3-diheptylcyclohexane
CID 19973333
cyclohexane-1,3-dicarbaldehyde
CID 23496622
6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 20810937
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 18603493
4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde
CID 20633982

Frequently Asked Questions

What is the IUPAC name of 3-butylcyclohexane-1-carbaldehyde?
The IUPAC name of 3-butylcyclohexane-1-carbaldehyde (CID 14619447) is 3-butylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-butylcyclohexane-1-carbaldehyde?
The canonical SMILES for 3-butylcyclohexane-1-carbaldehyde is CCCCC1CCCC(C=O)C1.
What is the InChIKey of 3-butylcyclohexane-1-carbaldehyde?
The InChIKey is RPFVLPSWUWAGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-2-3-5-10-6-4-7-11(8-10)9-12/h9-11H,2-8H2,1H3.
What are the key properties of 3-butylcyclohexane-1-carbaldehyde?
3-butylcyclohexane-1-carbaldehyde has a molecular weight of 168.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 14619447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).