1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane

C15H20Cl2 — CID 159352316

IUPAC1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane
SMILESC=CC(=CC(Cl)Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20Cl2/c1-2-13(6-14(16)17)15-7-10-3-11(8-15)5-12(4-10)9-15/h2,6,10-12,14H,1,3-5,7-9H2
InChIKeyZPGFHOGAJWBUBR-UHFFFAOYSA-N
MW271.23 g/mol
LogP5.12
Rot. Bonds3

About 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane

1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane (PubChem CID 159352316) has the molecular formula C15H20Cl2 and a molecular weight of 271.23 g/mol. Its IUPAC name is 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane.

Molecular Properties

Compound Name1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane
PubChem CID159352316
Molecular FormulaC15H20Cl2
Molecular Weight271.23 g/mol
Exact Mass270.09
IUPAC Name1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane
SMILESC=CC(=CC(Cl)Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20Cl2/c1-2-13(6-14(16)17)15-7-10-3-11(8-15)5-12(4-10)9-15/h2,6,10-12,14H,1,3-5,7-9H2
InChIKeyZPGFHOGAJWBUBR-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.23
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
1-[1-(1-adamantyl)ethenyl]adamantane
CID 14316817
1-[1-adamantyl(diazo)methyl]adamantane
CID 12035684
bis(1-adamantyl)methanimine
CID 87876115
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
CID 108570247
1-(1-adamantyl)-2,2-dihydroxyethanone
CID 15174047
1-(1-adamantyloxy)prop-2-en-1-ol
CID 126575826
N-buta-1,3-dien-2-yl-N-ethyladamantan-1-amine
CID 146322771
(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol
CID 142266380
1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane
CID 11310770
1-(1-adamantyl)-2-chloroethanone
CID 12824145
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate
CID 18757373

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane?
The IUPAC name of 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane (CID 159352316) is 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane.
What is the SMILES notation for 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane?
The canonical SMILES for 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane is C=CC(=CC(Cl)Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane?
The InChIKey is ZPGFHOGAJWBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2/c1-2-13(6-14(16)17)15-7-10-3-11(8-15)5-12(4-10)9-15/h2,6,10-12,14H,1,3-5,7-9H2.
What are the key properties of 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane?
1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane has a molecular weight of 271.23 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dichloropenta-1,3-dien-3-yl)adamantane is sourced from PubChem (CID 159352316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).