6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal

C21H36O — CID 144639029

IUPAC6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal
SMILESC=C(CCCCC=O)C[C@H]1CCCC1/C=C/CCCCCC
InChIInChI=1S/C21H36O/c1-3-4-5-6-7-10-14-20-15-12-16-21(20)18-19(2)13-9-8-11-17-22/h10,14,17,20-21H,2-9,11-13,15-16,18H2,1H3/b14-10+/t20?,21-/m1/s1
InChIKeyXTRTZPOGWKVKRH-CZKTVDAHSA-N
MW304.52 g/mol
LogP6.63
Rot. Bonds13

About 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal

6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal (PubChem CID 144639029) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal.

Molecular Properties

Compound Name6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal
PubChem CID144639029
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal
SMILESC=C(CCCCC=O)C[C@H]1CCCC1/C=C/CCCCCC
InChIInChI=1S/C21H36O/c1-3-4-5-6-7-10-14-20-15-12-16-21(20)18-19(2)13-9-8-11-17-22/h10,14,17,20-21H,2-9,11-13,15-16,18H2,1H3/b14-10+/t20?,21-/m1/s1
InChIKeyXTRTZPOGWKVKRH-CZKTVDAHSA-N
XLogP6.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.63
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

3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
1-p-Menthen-9-al
CID 520440
5-Isopropenyl-cis-2-methylcyclopentane-1-carboxaldehyde, cis-
CID 62095
2,6,10-Trimethyl-9-undecenal
CID 98403
3-Cyclohexene-1-propanal, beta,4-dimethyl-
CID 110923
3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-penten-1-yl)-
CID 103649
p-Menth-3-en-7-al
CID 15601950
2-Methyl-5-(1-methylethenyl)cyclopentanecarboxaldehyde
CID 102684
3-Propylbicyclo(2.2.1)hept-5-ene-2-carbaldehyde
CID 161993
3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-
CID 6455034
3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-gamma-methylene-
CID 21467047
3-[(4R)-4-(propan-2-yl)cyclohex-1-en-1-yl]propanal
CID 86680876

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal?
The IUPAC name of 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal (CID 144639029) is 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal.
What is the SMILES notation for 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal?
The canonical SMILES for 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal is C=C(CCCCC=O)C[C@H]1CCCC1/C=C/CCCCCC.
What is the InChIKey of 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal?
The InChIKey is XTRTZPOGWKVKRH-CZKTVDAHSA-N. The full InChI is InChI=1S/C21H36O/c1-3-4-5-6-7-10-14-20-15-12-16-21(20)18-19(2)13-9-8-11-17-22/h10,14,17,20-21H,2-9,11-13,15-16,18H2,1H3/b14-10+/t20?,21-/m1/s1.
What are the key properties of 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal?
6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal has a molecular weight of 304.52 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]methyl]hept-6-enal is sourced from PubChem (CID 144639029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).