1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one

C24H44O — CID 142514711

IUPAC1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one
SMILESC=C1CCC(/C=C/CC(C)(C)CCCC)C1.CCCCCCC(C)=O
InChIInChI=1S/C16H28.C8H16O/c1-5-6-11-16(3,4)12-7-8-15-10-9-14(2)13-15;1-3-4-5-6-7-8(2)9/h7-8,15H,2,5-6,9-13H2,1,3-4H3;3-7H2,1-2H3/b8-7+;
InChIKeyCYWMPNNGZFGKPH-USRGLUTNSA-N
MW348.62 g/mol
LogP8.05
Rot. Bonds11

About 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one

1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one (PubChem CID 142514711) has the molecular formula C24H44O and a molecular weight of 348.62 g/mol. Its IUPAC name is 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one.

Molecular Properties

Compound Name1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one
PubChem CID142514711
Molecular FormulaC24H44O
Molecular Weight348.62 g/mol
Exact Mass348.34
IUPAC Name1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one
SMILESC=C1CCC(/C=C/CC(C)(C)CCCC)C1.CCCCCCC(C)=O
InChIInChI=1S/C16H28.C8H16O/c1-5-6-11-16(3,4)12-7-8-15-10-9-14(2)13-15;1-3-4-5-6-7-8(2)9/h7-8,15H,2,5-6,9-13H2,1,3-4H3;3-7H2,1-2H3/b8-7+;
InChIKeyCYWMPNNGZFGKPH-USRGLUTNSA-N
XLogP8.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7-dimethyltridecan-2-one
CID 19931393
formaldehyde;octan-2-one
CID 22056500
6,6-dimethylnon-8-en-2-one
CID 146166947
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
(2R)-1-[(E)-4,4-dimethyloct-1-enyl]-2-[(Z)-hept-2-enyl]-3-methylidenecyclopentane
CID 142894484
molybdenum;octan-2-one;hydrate
CID 174900945
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one?
The IUPAC name of 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one (CID 142514711) is 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one.
What is the SMILES notation for 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one?
The canonical SMILES for 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one is C=C1CCC(/C=C/CC(C)(C)CCCC)C1.CCCCCCC(C)=O.
What is the InChIKey of 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one?
The InChIKey is CYWMPNNGZFGKPH-USRGLUTNSA-N. The full InChI is InChI=1S/C16H28.C8H16O/c1-5-6-11-16(3,4)12-7-8-15-10-9-14(2)13-15;1-3-4-5-6-7-8(2)9/h7-8,15H,2,5-6,9-13H2,1,3-4H3;3-7H2,1-2H3/b8-7+;.
What are the key properties of 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one?
1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one has a molecular weight of 348.62 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-dimethyloct-1-enyl]-3-methylidenecyclopentane;octan-2-one is sourced from PubChem (CID 142514711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).