1-(5-methylheptan-2-yl)cyclopenta-1,3-diene

C13H22 — CID 163645730

IUPAC1-(5-methylheptan-2-yl)cyclopenta-1,3-diene
SMILESCCC(C)CCC(C)C1=CC=CC1
InChIInChI=1S/C13H22/c1-4-11(2)9-10-12(3)13-7-5-6-8-13/h5-7,11-12H,4,8-10H2,1-3H3
InChIKeyIIBDBDMXXNQAAX-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds5

About 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene

1-(5-methylheptan-2-yl)cyclopenta-1,3-diene (PubChem CID 163645730) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(5-methylheptan-2-yl)cyclopenta-1,3-diene
PubChem CID163645730
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-(5-methylheptan-2-yl)cyclopenta-1,3-diene
SMILESCCC(C)CCC(C)C1=CC=CC1
InChIInChI=1S/C13H22/c1-4-11(2)9-10-12(3)13-7-5-6-8-13/h5-7,11-12H,4,8-10H2,1-3H3
InChIKeyIIBDBDMXXNQAAX-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-cyclopenta-1,3-dien-1-yl-N,N-dimethylpropan-1-amine
CID 45088275
butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;bis(dimethylazanide);titanium(4+)
CID 153433971
3-ethyl-1-pentan-2-ylcyclohepta-1,3,5-triene
CID 142904411
1-(2-methylbutyl)cyclopenta-1,3-diene
CID 12615007
1-(1-cyclopenta-1,3-dien-1-ylbutyl)cyclopenta-1,3-diene;zirconium
CID 173316758
butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;titanium(4+)
CID 153433912
butan-2-yl(2-cyclopenta-1,3-dien-1-ylpropyl)azanide;carbanide;ethyl(methyl)azanide;zirconium(4+)
CID 153433993
tris(1-propan-2-ylcyclopenta-1,3-diene);terbium
CID 174728130
(1R,3R)-1,3-di(cyclopenta-1,3-dien-1-yl)-N,N-dimethylbutan-1-amine
CID 138962244
barium(2+);hydride;bis(1-propan-2-ylcyclopenta-1,3-diene)
CID 173388440
ethane;3,6,7,10-tetramethyldodecane
CID 143901344
1-cyclopenta-1,3-dien-1-yltridecan-1-ol
CID 23569005

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene?
The IUPAC name of 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene (CID 163645730) is 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene is CCC(C)CCC(C)C1=CC=CC1.
What is the InChIKey of 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene?
The InChIKey is IIBDBDMXXNQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-4-11(2)9-10-12(3)13-7-5-6-8-13/h5-7,11-12H,4,8-10H2,1-3H3.
What are the key properties of 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene?
1-(5-methylheptan-2-yl)cyclopenta-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylheptan-2-yl)cyclopenta-1,3-diene is sourced from PubChem (CID 163645730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).