6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal

C19H34O — CID 87746163

IUPAC6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal
SMILESC=CCC12CCCC1CCC2.CCCCCCCC=O
InChIInChI=1S/C11H18.C8H16O/c1-2-7-11-8-3-5-10(11)6-4-9-11;1-2-3-4-5-6-7-8-9/h2,10H,1,3-9H2;8H,2-7H2,1H3
InChIKeySFNZXWSRIUEKMI-UHFFFAOYSA-N
MW278.48 g/mol
LogP6.08
Rot. Bonds8

About 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal

6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal (PubChem CID 87746163) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal.

Molecular Properties

Compound Name6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal
PubChem CID87746163
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal
SMILESC=CCC12CCCC1CCC2.CCCCCCCC=O
InChIInChI=1S/C11H18.C8H16O/c1-2-7-11-8-3-5-10(11)6-4-9-11;1-2-3-4-5-6-7-8-9/h2,10H,1,3-9H2;8H,2-7H2,1H3
InChIKeySFNZXWSRIUEKMI-UHFFFAOYSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonanal;oct-1-ene
CID 157284500
heptanal;hept-1-ene
CID 174946758
decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
ruthenium;tridecanal
CID 175429355
13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
CID 11295341
calcium;hydride;octanal
CID 173446851
acetaldehyde;dodecanal
CID 163903587
hexanal;titanium
CID 87066655

Frequently Asked Questions

What is the IUPAC name of 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal?
The IUPAC name of 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal (CID 87746163) is 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal.
What is the SMILES notation for 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal?
The canonical SMILES for 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal is C=CCC12CCCC1CCC2.CCCCCCCC=O.
What is the InChIKey of 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal?
The InChIKey is SFNZXWSRIUEKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C8H16O/c1-2-7-11-8-3-5-10(11)6-4-9-11;1-2-3-4-5-6-7-8-9/h2,10H,1,3-9H2;8H,2-7H2,1H3.
What are the key properties of 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal?
6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal has a molecular weight of 278.48 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal is sourced from PubChem (CID 87746163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).