2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane

C22H42O — CID 155743249

IUPAC2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane
SMILESC=CC1CCC(CC=O)C1C/C=C\C.CC.CCCCCCC
InChIInChI=1S/C13H20O.C7H16.C2H6/c1-3-5-6-13-11(4-2)7-8-12(13)9-10-14;1-3-5-7-6-4-2;1-2/h3-5,10-13H,2,6-9H2,1H3;3-7H2,1-2H3;1-2H3/b5-3-;;
InChIKeyLSZFEGVNMXZIMI-ORIPCLHRSA-N
MW322.58 g/mol
LogP7.37
Rot. Bonds9

About 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane

2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane (PubChem CID 155743249) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane.

Molecular Properties

Compound Name2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane
PubChem CID155743249
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane
SMILESC=CC1CCC(CC=O)C1C/C=C\C.CC.CCCCCCC
InChIInChI=1S/C13H20O.C7H16.C2H6/c1-3-5-6-13-11(4-2)7-8-12(13)9-10-14;1-3-5-7-6-4-2;1-2/h3-5,10-13H,2,6-9H2,1H3;3-7H2,1-2H3;1-2H3/b5-3-;;
InChIKeyLSZFEGVNMXZIMI-ORIPCLHRSA-N
XLogP7.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.37
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

5-Isopropenyl-cis-2-methylcyclopentane-1-carboxaldehyde, cis-
CID 62095
Bicyclo(2.2.1)hept-5-ene-2-carboxaldehyde
CID 95117
2-Methyl-5-(1-methylethenyl)cyclopentanecarboxaldehyde
CID 102684
3-Propylbicyclo(2.2.1)hept-5-ene-2-carbaldehyde
CID 161993
(Z)-14-methylhexadec-8-enal
CID 5364688
1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
CID 175612
14S-Methyl-8E-hexadecenal
CID 12487636
14R-Methyl-8Z-hexadecenal
CID 12487637
2-(Bicyclo(2.2.1)hept-5-en-2-yl)acetaldehyde
CID 556274
4-Methyl-7,11-heptadecadienal
CID 10400609
(E)-14-Methylhexadec-8-enal
CID 6073809
14R-Methyl-8E-hexadecenal
CID 10923033

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane?
The IUPAC name of 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane (CID 155743249) is 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane.
What is the SMILES notation for 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane?
The canonical SMILES for 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane is C=CC1CCC(CC=O)C1C/C=C\C.CC.CCCCCCC.
What is the InChIKey of 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane?
The InChIKey is LSZFEGVNMXZIMI-ORIPCLHRSA-N. The full InChI is InChI=1S/C13H20O.C7H16.C2H6/c1-3-5-6-13-11(4-2)7-8-12(13)9-10-14;1-3-5-7-6-4-2;1-2/h3-5,10-13H,2,6-9H2,1H3;3-7H2,1-2H3;1-2H3/b5-3-;;.
What are the key properties of 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane?
2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane has a molecular weight of 322.58 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-but-2-enyl]-3-ethenylcyclopentyl]acetaldehyde;ethane;heptane is sourced from PubChem (CID 155743249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).