3-propylbicyclo[1.1.1]pentane-1-carbaldehyde

C9H14O — CID 167557016

IUPAC3-propylbicyclo[1.1.1]pentane-1-carbaldehyde
SMILESCCCC12CC(C=O)(C1)C2
InChIInChI=1S/C9H14O/c1-2-3-8-4-9(5-8,6-8)7-10/h7H,2-6H2,1H3
InChIKeyDHXCAPBDWDCRCN-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.16
Rot. Bonds3

About 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde

3-propylbicyclo[1.1.1]pentane-1-carbaldehyde (PubChem CID 167557016) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde.

Molecular Properties

Compound Name3-propylbicyclo[1.1.1]pentane-1-carbaldehyde
PubChem CID167557016
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-propylbicyclo[1.1.1]pentane-1-carbaldehyde
SMILESCCCC12CC(C=O)(C1)C2
InChIInChI=1S/C9H14O/c1-2-3-8-4-9(5-8,6-8)7-10/h7H,2-6H2,1H3
InChIKeyDHXCAPBDWDCRCN-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.16
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

ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde
CID 167605305
3-ethyl-5,7-dimethyladamantane-1-carbaldehyde
CID 57272304
2,6-dimethyl-4-propyloxane-4-carbaldehyde
CID 164664122
1-[(Z)-prop-1-enyl]-3-propyladamantane
CID 21160735
1-phenyl-2,2-dipropylcyclopropane-1-carbaldehyde
CID 87732171
1-ethyl-3,5-dipropyladamantane
CID 609649
1-fluoro-4-propylbicyclo[2.2.2]octane
CID 70295517
2-methyl-1-propylcyclopentane-1-carbaldehyde
CID 130655342
N-(1-propylcyclobutyl)formamide
CID 174957618
3-propyloxane-3-carbaldehyde
CID 19814202
bicyclo[2.2.1]heptane-1,4-dicarbaldehyde;methanol;methoxymethane
CID 144892005
CID 16687130
CID 16687130

Frequently Asked Questions

What is the IUPAC name of 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde?
The IUPAC name of 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde (CID 167557016) is 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde.
What is the SMILES notation for 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde?
The canonical SMILES for 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde is CCCC12CC(C=O)(C1)C2.
What is the InChIKey of 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde?
The InChIKey is DHXCAPBDWDCRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-2-3-8-4-9(5-8,6-8)7-10/h7H,2-6H2,1H3.
What are the key properties of 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde?
3-propylbicyclo[1.1.1]pentane-1-carbaldehyde has a molecular weight of 138.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylbicyclo[1.1.1]pentane-1-carbaldehyde is sourced from PubChem (CID 167557016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).